N,2,18-trimethyl-17-(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 162470477

IUPACN,2,18-trimethyl-17-(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)CCCC(C)C1CCC2C3CC=C4c5sc(N(C)c6ccccc6)nc5CCC4(C)C3CCC12C
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
InChIKeyZVULLPDCFOBWGI-UHFFFAOYSA-N
MW530.87 g/mol
LogP10.17
Rot. Bonds7

About N,2,18-trimethyl-17-(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

N,2,18-trimethyl-17-(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 162470477) has the molecular formula C35H50N2S and a molecular weight of 530.87 g/mol. Its IUPAC name is N,2,18-trimethyl-17-(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 NameN,2,18-trimethyl-17-(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 CID162470477
Molecular FormulaC35H50N2S
Molecular Weight530.87 g/mol
Exact Mass530.37
IUPAC NameN,2,18-trimethyl-17-(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)CCCC(C)C1CCC2C3CC=C4c5sc(N(C)c6ccccc6)nc5CCC4(C)C3CCC12C
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
InChIKeyZVULLPDCFOBWGI-UHFFFAOYSA-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 N,2,18-trimethyl-17-(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

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-2,18-dimethyl-17-(6-methylheptan-2-yl)-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
CID 162470469
2,2,2-trifluoroacetic acid;3,14,18-trimethyl-19-(6-methylheptan-2-yl)-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene
CID 171340814
N-[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-phenylacetamide
CID 99574233
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-diphenylphosphane
CID 100958143
(3R,8S,9S,10R,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 125032284
(3R,8S,9R,10R,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 125032286
(1R,3aS,3bR,9aR,9bR,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 92954774
9a,11a-dimethyl-1-(6-methylheptan-2-yl)-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 3535786
[(8R,9R,10R,13R,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125030324
[(8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99575510
(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-phenyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 54234814
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one
CID 536413

Frequently Asked Questions

What is the IUPAC name of N,2,18-trimethyl-17-(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 N,2,18-trimethyl-17-(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 162470477) is N,2,18-trimethyl-17-(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 N,2,18-trimethyl-17-(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 N,2,18-trimethyl-17-(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)CCCC(C)C1CCC2C3CC=C4c5sc(N(C)c6ccccc6)nc5CCC4(C)C3CCC12C.
What is the InChIKey of N,2,18-trimethyl-17-(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-UHFFFAOYSA-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.
What are the key properties of N,2,18-trimethyl-17-(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?
N,2,18-trimethyl-17-(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 N,2,18-trimethyl-17-(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 162470477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).