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

C29H35N3OS — CID 51356296

IUPAC(1R,12R,13R)-20-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
SMILESCOc1cccc(CNc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)c1
InChIInChI=1S/C29H35N3OS/c1-33-22-6-4-5-20(13-22)17-30-28-31-25-16-24-21(15-27(25)34-28)14-26-23-7-2-3-10-29(23,24)11-12-32(26)18-19-8-9-19/h4-6,13,15-16,19,23,26H,2-3,7-12,14,17-18H2,1H3,(H,30,31)/t23-,26+,29+/m0/s1
InChIKeyOSVAZEJQBRMPNR-SCWLSEGGSA-N
MW473.69 g/mol
LogP6.39
Rot. Bonds6

About (1R,12R,13R)-20-(cyclopropylmethyl)-N-[(3-methoxyphenyl)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-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-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 51356296) has the molecular formula C29H35N3OS and a molecular weight of 473.69 g/mol. Its IUPAC name is (1R,12R,13R)-20-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
PubChem CID51356296
Molecular FormulaC29H35N3OS
Molecular Weight473.69 g/mol
Exact Mass473.25
IUPAC Name(1R,12R,13R)-20-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
SMILESCOc1cccc(CNc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)c1
InChIInChI=1S/C29H35N3OS/c1-33-22-6-4-5-20(13-22)17-30-28-31-25-16-24-21(15-27(25)34-28)14-26-23-7-2-3-10-29(23,24)11-12-32(26)18-19-8-9-19/h4-6,13,15-16,19,23,26H,2-3,7-12,14,17-18H2,1H3,(H,30,31)/t23-,26+,29+/m0/s1
InChIKeyOSVAZEJQBRMPNR-SCWLSEGGSA-N
XLogP6.39
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,12R,13R)-20-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-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)-20-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine (CID 51356296) is (1R,12R,13R)-20-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine is COc1cccc(CNc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)c1.
What is the InChIKey of (1R,12R,13R)-20-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-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 OSVAZEJQBRMPNR-SCWLSEGGSA-N. The full InChI is InChI=1S/C29H35N3OS/c1-33-22-6-4-5-20(13-22)17-30-28-31-25-16-24-21(15-27(25)34-28)14-26-23-7-2-3-10-29(23,24)11-12-32(26)18-19-8-9-19/h4-6,13,15-16,19,23,26H,2-3,7-12,14,17-18H2,1H3,(H,30,31)/t23-,26+,29+/m0/s1.
What are the key properties of (1R,12R,13R)-20-(cyclopropylmethyl)-N-[(3-methoxyphenyl)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-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-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 473.69 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R,13R)-20-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-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 51356296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).