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

C28H33N3S — CID 51356297

IUPAC(1R,12R,13R)-N-benzyl-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
SMILESc1ccc(CNc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)cc1
InChIInChI=1S/C28H33N3S/c1-2-6-19(7-3-1)17-29-27-30-24-16-23-21(15-26(24)32-27)14-25-22-8-4-5-11-28(22,23)12-13-31(25)18-20-9-10-20/h1-3,6-7,15-16,20,22,25H,4-5,8-14,17-18H2,(H,29,30)/t22-,25+,28+/m0/s1
InChIKeyAWCPMZHAUCJKHX-UTOLSJPLSA-N
MW443.66 g/mol
LogP6.38
Rot. Bonds5

About (1R,12R,13R)-N-benzyl-20-(cyclopropylmethyl)-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)-N-benzyl-20-(cyclopropylmethyl)-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 51356297) has the molecular formula C28H33N3S and a molecular weight of 443.66 g/mol. Its IUPAC name is (1R,12R,13R)-N-benzyl-20-(cyclopropylmethyl)-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)-N-benzyl-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
PubChem CID51356297
Molecular FormulaC28H33N3S
Molecular Weight443.66 g/mol
Exact Mass443.24
IUPAC Name(1R,12R,13R)-N-benzyl-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
SMILESc1ccc(CNc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)cc1
InChIInChI=1S/C28H33N3S/c1-2-6-19(7-3-1)17-29-27-30-24-16-23-21(15-26(24)32-27)14-25-22-8-4-5-11-28(22,23)12-13-31(25)18-20-9-10-20/h1-3,6-7,15-16,20,22,25H,4-5,8-14,17-18H2,(H,29,30)/t22-,25+,28+/m0/s1
InChIKeyAWCPMZHAUCJKHX-UTOLSJPLSA-N
XLogP6.38
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.66
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,12R,13R)-N-benzyl-20-(cyclopropylmethyl)-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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Frequently Asked Questions

What is the IUPAC name of (1R,12R,13R)-N-benzyl-20-(cyclopropylmethyl)-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)-N-benzyl-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine (CID 51356297) is (1R,12R,13R)-N-benzyl-20-(cyclopropylmethyl)-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)-N-benzyl-20-(cyclopropylmethyl)-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)-N-benzyl-20-(cyclopropylmethyl)-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(CNc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)cc1.
What is the InChIKey of (1R,12R,13R)-N-benzyl-20-(cyclopropylmethyl)-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 AWCPMZHAUCJKHX-UTOLSJPLSA-N. The full InChI is InChI=1S/C28H33N3S/c1-2-6-19(7-3-1)17-29-27-30-24-16-23-21(15-26(24)32-27)14-25-22-8-4-5-11-28(22,23)12-13-31(25)18-20-9-10-20/h1-3,6-7,15-16,20,22,25H,4-5,8-14,17-18H2,(H,29,30)/t22-,25+,28+/m0/s1.
What are the key properties of (1R,12R,13R)-N-benzyl-20-(cyclopropylmethyl)-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)-N-benzyl-20-(cyclopropylmethyl)-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 443.66 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R,13R)-N-benzyl-20-(cyclopropylmethyl)-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 51356297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).