(1R,12R,13R)-20-(cyclopropylmethyl)-N-phenyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine

C27H31N3S — CID 51356593

IUPAC(1R,12R,13R)-20-(cyclopropylmethyl)-N-phenyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
SMILESc1ccc(Nc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)cc1
InChIInChI=1S/C27H31N3S/c1-2-6-20(7-3-1)28-26-29-23-16-22-19(15-25(23)31-26)14-24-21-8-4-5-11-27(21,22)12-13-30(24)17-18-9-10-18/h1-3,6-7,15-16,18,21,24H,4-5,8-14,17H2,(H,28,29)/t21-,24+,27+/m0/s1
InChIKeyGDHHTYKFZFDQPE-YEEURNOCSA-N
MW429.63 g/mol
LogP6.51
Rot. Bonds4

About (1R,12R,13R)-20-(cyclopropylmethyl)-N-phenyl-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-(cyclopropylmethyl)-N-phenyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine (PubChem CID 51356593) has the molecular formula C27H31N3S and a molecular weight of 429.63 g/mol. Its IUPAC name is (1R,12R,13R)-20-(cyclopropylmethyl)-N-phenyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine.

Molecular Properties

Compound Name(1R,12R,13R)-20-(cyclopropylmethyl)-N-phenyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
PubChem CID51356593
Molecular FormulaC27H31N3S
Molecular Weight429.63 g/mol
Exact Mass429.22
IUPAC Name(1R,12R,13R)-20-(cyclopropylmethyl)-N-phenyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
SMILESc1ccc(Nc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)cc1
InChIInChI=1S/C27H31N3S/c1-2-6-20(7-3-1)28-26-29-23-16-22-19(15-25(23)31-26)14-24-21-8-4-5-11-27(21,22)12-13-30(24)17-18-9-10-18/h1-3,6-7,15-16,18,21,24H,4-5,8-14,17H2,(H,28,29)/t21-,24+,27+/m0/s1
InChIKeyGDHHTYKFZFDQPE-YEEURNOCSA-N
XLogP6.51
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,12R,13R)-20-(cyclopropylmethyl)-N-phenyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine with MolForge

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CID 46928475
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CID 51353736
CID 51353736
CID 51353744
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CID 51357420

Frequently Asked Questions

What is the IUPAC name of (1R,12R,13R)-20-(cyclopropylmethyl)-N-phenyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine?
The IUPAC name of (1R,12R,13R)-20-(cyclopropylmethyl)-N-phenyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine (CID 51356593) is (1R,12R,13R)-20-(cyclopropylmethyl)-N-phenyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine.
What is the SMILES notation for (1R,12R,13R)-20-(cyclopropylmethyl)-N-phenyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine?
The canonical SMILES for (1R,12R,13R)-20-(cyclopropylmethyl)-N-phenyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine is c1ccc(Nc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)cc1.
What is the InChIKey of (1R,12R,13R)-20-(cyclopropylmethyl)-N-phenyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine?
The InChIKey is GDHHTYKFZFDQPE-YEEURNOCSA-N. The full InChI is InChI=1S/C27H31N3S/c1-2-6-20(7-3-1)28-26-29-23-16-22-19(15-25(23)31-26)14-24-21-8-4-5-11-27(21,22)12-13-30(24)17-18-9-10-18/h1-3,6-7,15-16,18,21,24H,4-5,8-14,17H2,(H,28,29)/t21-,24+,27+/m0/s1.
What are the key properties of (1R,12R,13R)-20-(cyclopropylmethyl)-N-phenyl-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-(cyclopropylmethyl)-N-phenyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine has a molecular weight of 429.63 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R,13R)-20-(cyclopropylmethyl)-N-phenyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine is sourced from PubChem (CID 51356593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).