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

C22H29N3S — CID 46928478

IUPAC(1R,12R,13R)-20-(cyclopropylmethyl)-N-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
SMILESCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIInChI=1S/C22H29N3S/c1-23-21-24-18-12-17-15(11-20(18)26-21)10-19-16-4-2-3-7-22(16,17)8-9-25(19)13-14-5-6-14/h11-12,14,16,19H,2-10,13H2,1H3,(H,23,24)/t16-,19+,22+/m0/s1
InChIKeyNQUGQFFOHDQSRF-DKZVUGQWSA-N
MW367.56 g/mol
LogP4.81
Rot. Bonds3

About (1R,12R,13R)-20-(cyclopropylmethyl)-N-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-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 46928478) has the molecular formula C22H29N3S and a molecular weight of 367.56 g/mol. Its IUPAC name is (1R,12R,13R)-20-(cyclopropylmethyl)-N-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-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 CID46928478
Molecular FormulaC22H29N3S
Molecular Weight367.56 g/mol
Exact Mass367.21
IUPAC Name(1R,12R,13R)-20-(cyclopropylmethyl)-N-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
SMILESCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIInChI=1S/C22H29N3S/c1-23-21-24-18-12-17-15(11-20(18)26-21)10-19-16-4-2-3-7-22(16,17)8-9-25(19)13-14-5-6-14/h11-12,14,16,19H,2-10,13H2,1H3,(H,23,24)/t16-,19+,22+/m0/s1
InChIKeyNQUGQFFOHDQSRF-DKZVUGQWSA-N
XLogP4.81
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,12R,13R)-20-(cyclopropylmethyl)-N-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-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-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 46928478) is (1R,12R,13R)-20-(cyclopropylmethyl)-N-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-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-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 CNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1.
What is the InChIKey of (1R,12R,13R)-20-(cyclopropylmethyl)-N-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 NQUGQFFOHDQSRF-DKZVUGQWSA-N. The full InChI is InChI=1S/C22H29N3S/c1-23-21-24-18-12-17-15(11-20(18)26-21)10-19-16-4-2-3-7-22(16,17)8-9-25(19)13-14-5-6-14/h11-12,14,16,19H,2-10,13H2,1H3,(H,23,24)/t16-,19+,22+/m0/s1.
What are the key properties of (1R,12R,13R)-20-(cyclopropylmethyl)-N-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-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 367.56 g/mol, XLogP of 4.81, 3 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-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 46928478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).