(1S,2R,13S,14S,17R,18R)-N,2,18-trimethyl-17-[(2R)-6-methylheptan-2-yl]-N-phenyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine

C35H50N2S — CID 163196814

IUPAC(1S,2R,13S,14S,17R,18R)-N,2,18-trimethyl-17-[(2R)-6-methylheptan-2-yl]-N-phenyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4c5sc(N(C)c6ccccc6)nc5CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H50N2S/c1-23(2)11-10-12-24(3)27-17-18-28-26-15-16-30-32-31(20-22-35(30,5)29(26)19-21-34(27,28)4)36-33(38-32)37(6)25-13-8-7-9-14-25/h7-9,13-14,16,23-24,26-29H,10-12,15,17-22H2,1-6H3/t24-,26+,27-,28+,29+,34-,35-/m1/s1
InChIKeyZVULLPDCFOBWGI-HAAHTCAYSA-N
MW530.87 g/mol
LogP10.17
Rot. Bonds7

About (1S,2R,13S,14S,17R,18R)-N,2,18-trimethyl-17-[(2R)-6-methylheptan-2-yl]-N-phenyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine

(1S,2R,13S,14S,17R,18R)-N,2,18-trimethyl-17-[(2R)-6-methylheptan-2-yl]-N-phenyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine (PubChem CID 163196814) has the molecular formula C35H50N2S and a molecular weight of 530.87 g/mol. Its IUPAC name is (1S,2R,13S,14S,17R,18R)-N,2,18-trimethyl-17-[(2R)-6-methylheptan-2-yl]-N-phenyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine.

Molecular Properties

Compound Name(1S,2R,13S,14S,17R,18R)-N,2,18-trimethyl-17-[(2R)-6-methylheptan-2-yl]-N-phenyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
PubChem CID163196814
Molecular FormulaC35H50N2S
Molecular Weight530.87 g/mol
Exact Mass530.37
IUPAC Name(1S,2R,13S,14S,17R,18R)-N,2,18-trimethyl-17-[(2R)-6-methylheptan-2-yl]-N-phenyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4c5sc(N(C)c6ccccc6)nc5CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H50N2S/c1-23(2)11-10-12-24(3)27-17-18-28-26-15-16-30-32-31(20-22-35(30,5)29(26)19-21-34(27,28)4)36-33(38-32)37(6)25-13-8-7-9-14-25/h7-9,13-14,16,23-24,26-29H,10-12,15,17-22H2,1-6H3/t24-,26+,27-,28+,29+,34-,35-/m1/s1
InChIKeyZVULLPDCFOBWGI-HAAHTCAYSA-N
XLogP10.17
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.87
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R,13S,14S,17R,18R)-N,2,18-trimethyl-17-[(2R)-6-methylheptan-2-yl]-N-phenyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13S,14S,17R,18R)-N,2,18-trimethyl-17-[(2R)-6-methylheptan-2-yl]-N-phenyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine?
The IUPAC name of (1S,2R,13S,14S,17R,18R)-N,2,18-trimethyl-17-[(2R)-6-methylheptan-2-yl]-N-phenyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine (CID 163196814) is (1S,2R,13S,14S,17R,18R)-N,2,18-trimethyl-17-[(2R)-6-methylheptan-2-yl]-N-phenyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine.
What is the SMILES notation for (1S,2R,13S,14S,17R,18R)-N,2,18-trimethyl-17-[(2R)-6-methylheptan-2-yl]-N-phenyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine?
The canonical SMILES for (1S,2R,13S,14S,17R,18R)-N,2,18-trimethyl-17-[(2R)-6-methylheptan-2-yl]-N-phenyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4c5sc(N(C)c6ccccc6)nc5CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,13S,14S,17R,18R)-N,2,18-trimethyl-17-[(2R)-6-methylheptan-2-yl]-N-phenyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine?
The InChIKey is ZVULLPDCFOBWGI-HAAHTCAYSA-N. The full InChI is InChI=1S/C35H50N2S/c1-23(2)11-10-12-24(3)27-17-18-28-26-15-16-30-32-31(20-22-35(30,5)29(26)19-21-34(27,28)4)36-33(38-32)37(6)25-13-8-7-9-14-25/h7-9,13-14,16,23-24,26-29H,10-12,15,17-22H2,1-6H3/t24-,26+,27-,28+,29+,34-,35-/m1/s1.
What are the key properties of (1S,2R,13S,14S,17R,18R)-N,2,18-trimethyl-17-[(2R)-6-methylheptan-2-yl]-N-phenyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine?
(1S,2R,13S,14S,17R,18R)-N,2,18-trimethyl-17-[(2R)-6-methylheptan-2-yl]-N-phenyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine has a molecular weight of 530.87 g/mol, XLogP of 10.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13S,14S,17R,18R)-N,2,18-trimethyl-17-[(2R)-6-methylheptan-2-yl]-N-phenyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine is sourced from PubChem (CID 163196814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).