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

C23H31N3S — CID 46928475

IUPAC(1R,12R,13R)-20-(cyclopropylmethyl)-N-ethyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
SMILESCCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIInChI=1S/C23H31N3S/c1-2-24-22-25-19-13-18-16(12-21(19)27-22)11-20-17-5-3-4-8-23(17,18)9-10-26(20)14-15-6-7-15/h12-13,15,17,20H,2-11,14H2,1H3,(H,24,25)/t17-,20+,23+/m0/s1
InChIKeyFRDUPITUKOIMGG-XTQVGHSUSA-N
MW381.59 g/mol
LogP5.20
Rot. Bonds4

About (1R,12R,13R)-20-(cyclopropylmethyl)-N-ethyl-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-ethyl-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 46928475) has the molecular formula C23H31N3S and a molecular weight of 381.59 g/mol. Its IUPAC name is (1R,12R,13R)-20-(cyclopropylmethyl)-N-ethyl-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-ethyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
PubChem CID46928475
Molecular FormulaC23H31N3S
Molecular Weight381.59 g/mol
Exact Mass381.22
IUPAC Name(1R,12R,13R)-20-(cyclopropylmethyl)-N-ethyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
SMILESCCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIInChI=1S/C23H31N3S/c1-2-24-22-25-19-13-18-16(12-21(19)27-22)11-20-17-5-3-4-8-23(17,18)9-10-26(20)14-15-6-7-15/h12-13,15,17,20H,2-11,14H2,1H3,(H,24,25)/t17-,20+,23+/m0/s1
InChIKeyFRDUPITUKOIMGG-XTQVGHSUSA-N
XLogP5.20
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.59
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,12R,13R)-20-(cyclopropylmethyl)-N-ethyl-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-ethyl-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-ethyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine (CID 46928475) is (1R,12R,13R)-20-(cyclopropylmethyl)-N-ethyl-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-ethyl-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-ethyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine is CCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1.
What is the InChIKey of (1R,12R,13R)-20-(cyclopropylmethyl)-N-ethyl-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 FRDUPITUKOIMGG-XTQVGHSUSA-N. The full InChI is InChI=1S/C23H31N3S/c1-2-24-22-25-19-13-18-16(12-21(19)27-22)11-20-17-5-3-4-8-23(17,18)9-10-26(20)14-15-6-7-15/h12-13,15,17,20H,2-11,14H2,1H3,(H,24,25)/t17-,20+,23+/m0/s1.
What are the key properties of (1R,12R,13R)-20-(cyclopropylmethyl)-N-ethyl-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-ethyl-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 381.59 g/mol, XLogP of 5.20, 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-ethyl-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 46928475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).