(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine;(1R,12R,13R)-20-methyl-8-thia-6,20-diazapentacyclo[10.5.3.01,13.02,10.05,9]icosa-2(10),3,5(9),6-tetraen-7-amine

C36H46N6S2 — CID 159382962

IUPAC(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine;(1R,12R,13R)-20-methyl-8-thia-6,20-diazapentacyclo[10.5.3.01,13.02,10.05,9]icosa-2(10),3,5(9),6-tetraen-7-amine
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1c3ccc2nc(N)sc12.CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc2sc(N)nc2cc13
InChIInChI=1S/2C18H23N3S/c1-21-9-8-18-7-3-2-4-13(18)15(21)10-11-12(18)5-6-14-16(11)22-17(19)20-14;1-21-7-6-18-5-3-2-4-12(18)15(21)8-11-9-16-14(10-13(11)18)20-17(19)22-16/h5-6,13,15H,2-4,7-10H2,1H3,(H2,19,20);9-10,12,15H,2-8H2,1H3,(H2,19,20)/t13-,15+,18-;12-,15+,18+/m00/s1
InChIKeyLLDKBXGQTPBXRQ-RJOOELACSA-N
MW626.94 g/mol
LogP7.13
Rot. Bonds

About (1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine;(1R,12R,13R)-20-methyl-8-thia-6,20-diazapentacyclo[10.5.3.01,13.02,10.05,9]icosa-2(10),3,5(9),6-tetraen-7-amine

(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine;(1R,12R,13R)-20-methyl-8-thia-6,20-diazapentacyclo[10.5.3.01,13.02,10.05,9]icosa-2(10),3,5(9),6-tetraen-7-amine (PubChem CID 159382962) has the molecular formula C36H46N6S2 and a molecular weight of 626.94 g/mol. Its IUPAC name is (1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine;(1R,12R,13R)-20-methyl-8-thia-6,20-diazapentacyclo[10.5.3.01,13.02,10.05,9]icosa-2(10),3,5(9),6-tetraen-7-amine.

Molecular Properties

Compound Name(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine;(1R,12R,13R)-20-methyl-8-thia-6,20-diazapentacyclo[10.5.3.01,13.02,10.05,9]icosa-2(10),3,5(9),6-tetraen-7-amine
PubChem CID159382962
Molecular FormulaC36H46N6S2
Molecular Weight626.94 g/mol
Exact Mass626.32
IUPAC Name(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine;(1R,12R,13R)-20-methyl-8-thia-6,20-diazapentacyclo[10.5.3.01,13.02,10.05,9]icosa-2(10),3,5(9),6-tetraen-7-amine
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1c3ccc2nc(N)sc12.CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc2sc(N)nc2cc13
InChIInChI=1S/2C18H23N3S/c1-21-9-8-18-7-3-2-4-13(18)15(21)10-11-12(18)5-6-14-16(11)22-17(19)20-14;1-21-7-6-18-5-3-2-4-12(18)15(21)8-11-9-16-14(10-13(11)18)20-17(19)22-16/h5-6,13,15H,2-4,7-10H2,1H3,(H2,19,20);9-10,12,15H,2-8H2,1H3,(H2,19,20)/t13-,15+,18-;12-,15+,18+/m00/s1
InChIKeyLLDKBXGQTPBXRQ-RJOOELACSA-N
XLogP7.13
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.94
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine;(1R,12R,13R)-20-methyl-8-thia-6,20-diazapentacyclo[10.5.3.01,13.02,10.05,9]icosa-2(10),3,5(9),6-tetraen-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 (1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine;(1R,12R,13R)-20-methyl-8-thia-6,20-diazapentacyclo[10.5.3.01,13.02,10.05,9]icosa-2(10),3,5(9),6-tetraen-7-amine?
The IUPAC name of (1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine;(1R,12R,13R)-20-methyl-8-thia-6,20-diazapentacyclo[10.5.3.01,13.02,10.05,9]icosa-2(10),3,5(9),6-tetraen-7-amine (CID 159382962) is (1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine;(1R,12R,13R)-20-methyl-8-thia-6,20-diazapentacyclo[10.5.3.01,13.02,10.05,9]icosa-2(10),3,5(9),6-tetraen-7-amine.
What is the SMILES notation for (1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine;(1R,12R,13R)-20-methyl-8-thia-6,20-diazapentacyclo[10.5.3.01,13.02,10.05,9]icosa-2(10),3,5(9),6-tetraen-7-amine?
The canonical SMILES for (1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine;(1R,12R,13R)-20-methyl-8-thia-6,20-diazapentacyclo[10.5.3.01,13.02,10.05,9]icosa-2(10),3,5(9),6-tetraen-7-amine is CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1c3ccc2nc(N)sc12.CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc2sc(N)nc2cc13.
What is the InChIKey of (1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine;(1R,12R,13R)-20-methyl-8-thia-6,20-diazapentacyclo[10.5.3.01,13.02,10.05,9]icosa-2(10),3,5(9),6-tetraen-7-amine?
The InChIKey is LLDKBXGQTPBXRQ-RJOOELACSA-N. The full InChI is InChI=1S/2C18H23N3S/c1-21-9-8-18-7-3-2-4-13(18)15(21)10-11-12(18)5-6-14-16(11)22-17(19)20-14;1-21-7-6-18-5-3-2-4-12(18)15(21)8-11-9-16-14(10-13(11)18)20-17(19)22-16/h5-6,13,15H,2-4,7-10H2,1H3,(H2,19,20);9-10,12,15H,2-8H2,1H3,(H2,19,20)/t13-,15+,18-;12-,15+,18+/m00/s1.
What are the key properties of (1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine;(1R,12R,13R)-20-methyl-8-thia-6,20-diazapentacyclo[10.5.3.01,13.02,10.05,9]icosa-2(10),3,5(9),6-tetraen-7-amine?
(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine;(1R,12R,13R)-20-methyl-8-thia-6,20-diazapentacyclo[10.5.3.01,13.02,10.05,9]icosa-2(10),3,5(9),6-tetraen-7-amine has a molecular weight of 626.94 g/mol, XLogP of 7.13, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine;(1R,12R,13R)-20-methyl-8-thia-6,20-diazapentacyclo[10.5.3.01,13.02,10.05,9]icosa-2(10),3,5(9),6-tetraen-7-amine is sourced from PubChem (CID 159382962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).