(9S)-9-(furan-2-yl)-4-(3-methylbutyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene

C20H24N6O — CID 28629477

IUPAC(9S)-9-(furan-2-yl)-4-(3-methylbutyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
SMILESCC(C)CCN1CN=C2N[C@H](c3ccco3)n3c(nc4ccccc43)N2C1
InChIInChI=1S/C20H24N6O/c1-14(2)9-10-24-12-21-19-23-18(17-8-5-11-27-17)26-16-7-4-3-6-15(16)22-20(26)25(19)13-24/h3-8,11,14,18H,9-10,12-13H2,1-2H3,(H,21,23)/t18-/m0/s1
InChIKeyYSKLWOOERLYDCB-SFHVURJKSA-N
MW364.45 g/mol
LogP3.22
Rot. Bonds4

About (9S)-9-(furan-2-yl)-4-(3-methylbutyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene

(9S)-9-(furan-2-yl)-4-(3-methylbutyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene (PubChem CID 28629477) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is (9S)-9-(furan-2-yl)-4-(3-methylbutyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene.

Molecular Properties

Compound Name(9S)-9-(furan-2-yl)-4-(3-methylbutyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
PubChem CID28629477
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name(9S)-9-(furan-2-yl)-4-(3-methylbutyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
SMILESCC(C)CCN1CN=C2N[C@H](c3ccco3)n3c(nc4ccccc43)N2C1
InChIInChI=1S/C20H24N6O/c1-14(2)9-10-24-12-21-19-23-18(17-8-5-11-27-17)26-16-7-4-3-6-15(16)22-20(26)25(19)13-24/h3-8,11,14,18H,9-10,12-13H2,1-2H3,(H,21,23)/t18-/m0/s1
InChIKeyYSKLWOOERLYDCB-SFHVURJKSA-N
XLogP3.22
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-9-(furan-2-yl)-4-(3-methylbutyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9R)-4-(furan-2-ylmethyl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 28629029
4-(furan-2-ylmethyl)-9-(4-methoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 17190715
(9R)-4-(furan-2-ylmethyl)-9-(3-methoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 92649790
9-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(furan-2-ylmethyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 66501962
4-(2-methoxyethyl)-9-pyridin-3-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 17229493
4-[3-[(9R)-9-(4-chlorophenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]propyl]morpholine
CID 28629040
3-[(9R)-9-(3,4-dimethoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]-N,N-dimethylpropan-1-amine
CID 29104150
(9R)-9-pyridin-2-yl-4-(pyridin-2-ylmethyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 28629212
9-(4-methoxyphenyl)-4-propan-2-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 17198582
N,N-dimethyl-4-[(9S)-4-(pyridin-2-ylmethyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-9-yl]aniline
CID 28629197
4-(3,5-dimethyl-1,2,4-triazol-4-yl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 17190685
(9R)-4-(pyridin-3-ylmethyl)-9-thiophen-2-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 28629800

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(furan-2-yl)-4-(3-methylbutyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene?
The IUPAC name of (9S)-9-(furan-2-yl)-4-(3-methylbutyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene (CID 28629477) is (9S)-9-(furan-2-yl)-4-(3-methylbutyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene.
What is the SMILES notation for (9S)-9-(furan-2-yl)-4-(3-methylbutyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene?
The canonical SMILES for (9S)-9-(furan-2-yl)-4-(3-methylbutyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene is CC(C)CCN1CN=C2N[C@H](c3ccco3)n3c(nc4ccccc43)N2C1.
What is the InChIKey of (9S)-9-(furan-2-yl)-4-(3-methylbutyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene?
The InChIKey is YSKLWOOERLYDCB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N6O/c1-14(2)9-10-24-12-21-19-23-18(17-8-5-11-27-17)26-16-7-4-3-6-15(16)22-20(26)25(19)13-24/h3-8,11,14,18H,9-10,12-13H2,1-2H3,(H,21,23)/t18-/m0/s1.
What are the key properties of (9S)-9-(furan-2-yl)-4-(3-methylbutyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene?
(9S)-9-(furan-2-yl)-4-(3-methylbutyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene has a molecular weight of 364.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(furan-2-yl)-4-(3-methylbutyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene is sourced from PubChem (CID 28629477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).