bis(N-(4H-cyclopenta[b]furan-5-ylmethyl)adamantan-1-amine);bis(N-(3H-pyrrolo[3,2-b]pyridin-2-ylmethyl)adamantan-1-amine);bis(N-(6H-thieno[3,2-b]pyrrol-5-ylmethyl)adamantan-1-amine);N-[(6-thiophen-2-yl-3-pyridinyl)methyl]adamantan-1-amine

C126H160N14O2S3 — CID 157109832

IUPACbis(N-(4H-cyclopenta[b]furan-5-ylmethyl)adamantan-1-amine);bis(N-(3H-pyrrolo[3,2-b]pyridin-2-ylmethyl)adamantan-1-amine);bis(N-(6H-thieno[3,2-b]pyrrol-5-ylmethyl)adamantan-1-amine);N-[(6-thiophen-2-yl-3-pyridinyl)methyl]adamantan-1-amine
SMILESC1=C(CNC23CC4CC(CC(C4)C2)C3)Cc2ccoc21.C1=C(CNC23CC4CC(CC(C4)C2)C3)Cc2ccoc21.c1cc2c(s1)CC(CNC13CC4CC(CC(C4)C1)C3)=N2.c1cc2c(s1)CC(CNC13CC4CC(CC(C4)C1)C3)=N2.c1cnc2c(c1)N=C(CNC13CC4CC(CC(C4)C1)C3)C2.c1cnc2c(c1)N=C(CNC13CC4CC(CC(C4)C1)C3)C2.c1csc(-c2ccc(CNC34CC5CC(CC(C5)C3)C4)cn2)c1
InChIInChI=1S/C20H24N2S.2C18H23N3.2C18H23NO.2C17H22N2S/c1-2-19(23-5-1)18-4-3-14(12-21-18)13-22-20-9-15-6-16(10-20)8-17(7-15)11-20;2*1-2-16-17(19-3-1)7-15(21-16)11-20-18-8-12-4-13(9-18)6-14(5-12)10-18;2*1-2-20-17-7-15(6-16(1)17)11-19-18-8-12-3-13(9-18)5-14(4-12)10-18;2*1-2-20-16-6-14(19-15(1)16)10-18-17-7-11-3-12(8-17)5-13(4-11)9-17/h1-5,12,15-17,22H,6-11,13H2;2*1-3,12-14,20H,4-11H2;2*1-2,7,12-14,19H,3-6,8-11H2;2*1-2,11-13,18H,3-10H2
InChIKeyAGSJIDFTSATSGW-UHFFFAOYSA-N
MW1998.96 g/mol
LogP26.83
Rot. Bonds22

About bis(N-(4H-cyclopenta[b]furan-5-ylmethyl)adamantan-1-amine);bis(N-(3H-pyrrolo[3,2-b]pyridin-2-ylmethyl)adamantan-1-amine);bis(N-(6H-thieno[3,2-b]pyrrol-5-ylmethyl)adamantan-1-amine);N-[(6-thiophen-2-yl-3-pyridinyl)methyl]adamantan-1-amine

bis(N-(4H-cyclopenta[b]furan-5-ylmethyl)adamantan-1-amine);bis(N-(3H-pyrrolo[3,2-b]pyridin-2-ylmethyl)adamantan-1-amine);bis(N-(6H-thieno[3,2-b]pyrrol-5-ylmethyl)adamantan-1-amine);N-[(6-thiophen-2-yl-3-pyridinyl)methyl]adamantan-1-amine (PubChem CID 157109832) has the molecular formula C126H160N14O2S3 and a molecular weight of 1998.96 g/mol. Its IUPAC name is bis(N-(4H-cyclopenta[b]furan-5-ylmethyl)adamantan-1-amine);bis(N-(3H-pyrrolo[3,2-b]pyridin-2-ylmethyl)adamantan-1-amine);bis(N-(6H-thieno[3,2-b]pyrrol-5-ylmethyl)adamantan-1-amine);N-[(6-thiophen-2-yl-3-pyridinyl)methyl]adamantan-1-amine.

Molecular Properties

Compound Namebis(N-(4H-cyclopenta[b]furan-5-ylmethyl)adamantan-1-amine);bis(N-(3H-pyrrolo[3,2-b]pyridin-2-ylmethyl)adamantan-1-amine);bis(N-(6H-thieno[3,2-b]pyrrol-5-ylmethyl)adamantan-1-amine);N-[(6-thiophen-2-yl-3-pyridinyl)methyl]adamantan-1-amine
PubChem CID157109832
Molecular FormulaC126H160N14O2S3
Molecular Weight1998.96 g/mol
Exact Mass1997.20
IUPAC Namebis(N-(4H-cyclopenta[b]furan-5-ylmethyl)adamantan-1-amine);bis(N-(3H-pyrrolo[3,2-b]pyridin-2-ylmethyl)adamantan-1-amine);bis(N-(6H-thieno[3,2-b]pyrrol-5-ylmethyl)adamantan-1-amine);N-[(6-thiophen-2-yl-3-pyridinyl)methyl]adamantan-1-amine
SMILESC1=C(CNC23CC4CC(CC(C4)C2)C3)Cc2ccoc21.C1=C(CNC23CC4CC(CC(C4)C2)C3)Cc2ccoc21.c1cc2c(s1)CC(CNC13CC4CC(CC(C4)C1)C3)=N2.c1cc2c(s1)CC(CNC13CC4CC(CC(C4)C1)C3)=N2.c1cnc2c(c1)N=C(CNC13CC4CC(CC(C4)C1)C3)C2.c1cnc2c(c1)N=C(CNC13CC4CC(CC(C4)C1)C3)C2.c1csc(-c2ccc(CNC34CC5CC(CC(C5)C3)C4)cn2)c1
InChIInChI=1S/C20H24N2S.2C18H23N3.2C18H23NO.2C17H22N2S/c1-2-19(23-5-1)18-4-3-14(12-21-18)13-22-20-9-15-6-16(10-20)8-17(7-15)11-20;2*1-2-16-17(19-3-1)7-15(21-16)11-20-18-8-12-4-13(9-18)6-14(5-12)10-18;2*1-2-20-17-7-15(6-16(1)17)11-19-18-8-12-3-13(9-18)5-14(4-12)10-18;2*1-2-20-16-6-14(19-15(1)16)10-18-17-7-11-3-12(8-17)5-13(4-11)9-17/h1-5,12,15-17,22H,6-11,13H2;2*1-3,12-14,20H,4-11H2;2*1-2,7,12-14,19H,3-6,8-11H2;2*1-2,11-13,18H,3-10H2
InChIKeyAGSJIDFTSATSGW-UHFFFAOYSA-N
XLogP26.83
TPSA198.60 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001998.96
LogP ≤ 526.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Analyze bis(N-(4H-cyclopenta[b]furan-5-ylmethyl)adamantan-1-amine);bis(N-(3H-pyrrolo[3,2-b]pyridin-2-ylmethyl)adamantan-1-amine);bis(N-(6H-thieno[3,2-b]pyrrol-5-ylmethyl)adamantan-1-amine);N-[(6-thiophen-2-yl-3-pyridinyl)methyl]adamantan-1-amine with MolForge

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Related Compounds

4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-3-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine
CID 134232448
4-[3-(1-adamantyl)-3-(furan-2-yl)-2-pyridin-2-yl-4-(1H-pyrrol-2-yl)-2-thiophen-2-ylpiperidin-1-yl]morpholine
CID 140983712
3-(2,2-dimethylpropyl)furan;2-(2,2-dimethylpropyl)-1H-pyrrole;3-(2,2-dimethylpropyl)-1H-pyrrole;3-(2,2-dimethylpropyl)thiophene;ethane;2-methylbutane;2-methylpropylbenzene;2-(2-methylpropyl)furan;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;2-(2-methylpropyl)thiophene;oxolane
CID 157396888
3-(2,2-dimethylpropyl)furan;3-(2,2-dimethylpropyl)-1H-pyrrole;3-(2,2-dimethylpropyl)thiophene;ethane;2-methylpropylbenzene;2-(2-methylpropyl)furan;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;2-(2-methylpropyl)thiophene
CID 157611398
Cumene;methane;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 157836986
Bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene
CID 158243551
2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 158250190
Cumene;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 158359153
cumene;2-methylpropane;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene;1H-pyridin-2-one
CID 158415528
Ethane;methane;2-phenylfuran;3-phenylfuran;tetrakis(2-phenylpyridine);bis(3-phenylpyridine);4-phenylpyridine;2-phenylthiophene;3-phenylthiophene;propane
CID 158587620
Bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);bis(2,3-dimethylthiophene);ethane;1,2-xylene
CID 158974941
1-[4-(Furan-2-yl)phenyl]piperazine;2-methyl-4-(4-piperazin-1-ylphenyl)-1,3-thiazole;2-(4-piperazin-1-ylphenyl)-1,3-thiazole;1-(4-thiophen-2-ylphenyl)piperazine;1-(4-thiophen-3-ylphenyl)piperazine
CID 159167692

Frequently Asked Questions

What is the IUPAC name of bis(N-(4H-cyclopenta[b]furan-5-ylmethyl)adamantan-1-amine);bis(N-(3H-pyrrolo[3,2-b]pyridin-2-ylmethyl)adamantan-1-amine);bis(N-(6H-thieno[3,2-b]pyrrol-5-ylmethyl)adamantan-1-amine);N-[(6-thiophen-2-yl-3-pyridinyl)methyl]adamantan-1-amine?
The IUPAC name of bis(N-(4H-cyclopenta[b]furan-5-ylmethyl)adamantan-1-amine);bis(N-(3H-pyrrolo[3,2-b]pyridin-2-ylmethyl)adamantan-1-amine);bis(N-(6H-thieno[3,2-b]pyrrol-5-ylmethyl)adamantan-1-amine);N-[(6-thiophen-2-yl-3-pyridinyl)methyl]adamantan-1-amine (CID 157109832) is bis(N-(4H-cyclopenta[b]furan-5-ylmethyl)adamantan-1-amine);bis(N-(3H-pyrrolo[3,2-b]pyridin-2-ylmethyl)adamantan-1-amine);bis(N-(6H-thieno[3,2-b]pyrrol-5-ylmethyl)adamantan-1-amine);N-[(6-thiophen-2-yl-3-pyridinyl)methyl]adamantan-1-amine.
What is the SMILES notation for bis(N-(4H-cyclopenta[b]furan-5-ylmethyl)adamantan-1-amine);bis(N-(3H-pyrrolo[3,2-b]pyridin-2-ylmethyl)adamantan-1-amine);bis(N-(6H-thieno[3,2-b]pyrrol-5-ylmethyl)adamantan-1-amine);N-[(6-thiophen-2-yl-3-pyridinyl)methyl]adamantan-1-amine?
The canonical SMILES for bis(N-(4H-cyclopenta[b]furan-5-ylmethyl)adamantan-1-amine);bis(N-(3H-pyrrolo[3,2-b]pyridin-2-ylmethyl)adamantan-1-amine);bis(N-(6H-thieno[3,2-b]pyrrol-5-ylmethyl)adamantan-1-amine);N-[(6-thiophen-2-yl-3-pyridinyl)methyl]adamantan-1-amine is C1=C(CNC23CC4CC(CC(C4)C2)C3)Cc2ccoc21.C1=C(CNC23CC4CC(CC(C4)C2)C3)Cc2ccoc21.c1cc2c(s1)CC(CNC13CC4CC(CC(C4)C1)C3)=N2.c1cc2c(s1)CC(CNC13CC4CC(CC(C4)C1)C3)=N2.c1cnc2c(c1)N=C(CNC13CC4CC(CC(C4)C1)C3)C2.c1cnc2c(c1)N=C(CNC13CC4CC(CC(C4)C1)C3)C2.c1csc(-c2ccc(CNC34CC5CC(CC(C5)C3)C4)cn2)c1.
What is the InChIKey of bis(N-(4H-cyclopenta[b]furan-5-ylmethyl)adamantan-1-amine);bis(N-(3H-pyrrolo[3,2-b]pyridin-2-ylmethyl)adamantan-1-amine);bis(N-(6H-thieno[3,2-b]pyrrol-5-ylmethyl)adamantan-1-amine);N-[(6-thiophen-2-yl-3-pyridinyl)methyl]adamantan-1-amine?
The InChIKey is AGSJIDFTSATSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2S.2C18H23N3.2C18H23NO.2C17H22N2S/c1-2-19(23-5-1)18-4-3-14(12-21-18)13-22-20-9-15-6-16(10-20)8-17(7-15)11-20;2*1-2-16-17(19-3-1)7-15(21-16)11-20-18-8-12-4-13(9-18)6-14(5-12)10-18;2*1-2-20-17-7-15(6-16(1)17)11-19-18-8-12-3-13(9-18)5-14(4-12)10-18;2*1-2-20-16-6-14(19-15(1)16)10-18-17-7-11-3-12(8-17)5-13(4-11)9-17/h1-5,12,15-17,22H,6-11,13H2;2*1-3,12-14,20H,4-11H2;2*1-2,7,12-14,19H,3-6,8-11H2;2*1-2,11-13,18H,3-10H2.
What are the key properties of bis(N-(4H-cyclopenta[b]furan-5-ylmethyl)adamantan-1-amine);bis(N-(3H-pyrrolo[3,2-b]pyridin-2-ylmethyl)adamantan-1-amine);bis(N-(6H-thieno[3,2-b]pyrrol-5-ylmethyl)adamantan-1-amine);N-[(6-thiophen-2-yl-3-pyridinyl)methyl]adamantan-1-amine?
bis(N-(4H-cyclopenta[b]furan-5-ylmethyl)adamantan-1-amine);bis(N-(3H-pyrrolo[3,2-b]pyridin-2-ylmethyl)adamantan-1-amine);bis(N-(6H-thieno[3,2-b]pyrrol-5-ylmethyl)adamantan-1-amine);N-[(6-thiophen-2-yl-3-pyridinyl)methyl]adamantan-1-amine has a molecular weight of 1998.96 g/mol, XLogP of 26.83, 22 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(4H-cyclopenta[b]furan-5-ylmethyl)adamantan-1-amine);bis(N-(3H-pyrrolo[3,2-b]pyridin-2-ylmethyl)adamantan-1-amine);bis(N-(6H-thieno[3,2-b]pyrrol-5-ylmethyl)adamantan-1-amine);N-[(6-thiophen-2-yl-3-pyridinyl)methyl]adamantan-1-amine is sourced from PubChem (CID 157109832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).