(2R)-1-[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-2-carboxamide

C21H29N5OS — CID 9113279

IUPAC(2R)-1-[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-2-carboxamide
SMILESCC1CCN(Cc2nc(N3CCC[C@@H]3C(N)=O)c3c4c(sc3n2)CCC4)CC1
InChIInChI=1S/C21H29N5OS/c1-13-7-10-25(11-8-13)12-17-23-20(26-9-3-5-15(26)19(22)27)18-14-4-2-6-16(14)28-21(18)24-17/h13,15H,2-12H2,1H3,(H2,22,27)/t15-/m1/s1
InChIKeyVYOXYLDBZYQOTM-OAHLLOKOSA-N
MW399.56 g/mol
LogP2.87
Rot. Bonds4

About (2R)-1-[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-2-carboxamide

(2R)-1-[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-2-carboxamide (PubChem CID 9113279) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is (2R)-1-[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-2-carboxamide
PubChem CID9113279
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name(2R)-1-[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-2-carboxamide
SMILESCC1CCN(Cc2nc(N3CCC[C@@H]3C(N)=O)c3c4c(sc3n2)CCC4)CC1
InChIInChI=1S/C21H29N5OS/c1-13-7-10-25(11-8-13)12-17-23-20(26-9-3-5-15(26)19(22)27)18-14-4-2-6-16(14)28-21(18)24-17/h13,15H,2-12H2,1H3,(H2,22,27)/t15-/m1/s1
InChIKeyVYOXYLDBZYQOTM-OAHLLOKOSA-N
XLogP2.87
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2R)-1-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 6598775
N-ethyl-10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9280895
N-cyclopropyl-2-[[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide
CID 9025543
1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 42909602
10-[(4-methylpiperidin-1-yl)methyl]-12-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 25353726
1-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid
CID 82065732
10-[(4-methylpiperidin-1-yl)methyl]-12-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 17393788
methyl 2-[12-(4-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]acetate
CID 70846414
4-[[12-(2-ethylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 46797923
methyl 2-[4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate
CID 4639504
10-[(4-methylpiperidin-1-yl)methyl]-12-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 4968267
1-[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperidin-3-ol
CID 42992661

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-2-carboxamide (CID 9113279) is (2R)-1-[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-2-carboxamide is CC1CCN(Cc2nc(N3CCC[C@@H]3C(N)=O)c3c4c(sc3n2)CCC4)CC1.
What is the InChIKey of (2R)-1-[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-2-carboxamide?
The InChIKey is VYOXYLDBZYQOTM-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-13-7-10-25(11-8-13)12-17-23-20(26-9-3-5-15(26)19(22)27)18-14-4-2-6-16(14)28-21(18)24-17/h13,15H,2-12H2,1H3,(H2,22,27)/t15-/m1/s1.
What are the key properties of (2R)-1-[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-2-carboxamide?
(2R)-1-[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-2-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 9113279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).