(1R,12R,13R)-20-(cyclobutylmethyl)-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

C24H33N3S — CID 51353734

IUPAC(1R,12R,13R)-20-(cyclobutylmethyl)-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@]32CCN1CC1CCC1
InChIInChI=1S/C24H33N3S/c1-2-25-23-26-20-14-19-17(13-22(20)28-23)12-21-18-8-3-4-9-24(18,19)10-11-27(21)15-16-6-5-7-16/h13-14,16,18,21H,2-12,15H2,1H3,(H,25,26)/t18-,21+,24+/m0/s1
InChIKeyGNOWSJYOGJOBFL-SNYIIPAISA-N
MW395.62 g/mol
LogP5.59
Rot. Bonds4

About (1R,12R,13R)-20-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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 51353734) has the molecular formula C24H33N3S and a molecular weight of 395.62 g/mol. Its IUPAC name is (1R,12R,13R)-20-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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 CID51353734
Molecular FormulaC24H33N3S
Molecular Weight395.62 g/mol
Exact Mass395.24
IUPAC Name(1R,12R,13R)-20-(cyclobutylmethyl)-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@]32CCN1CC1CCC1
InChIInChI=1S/C24H33N3S/c1-2-25-23-26-20-14-19-17(13-22(20)28-23)12-21-18-8-3-4-9-24(18,19)10-11-27(21)15-16-6-5-7-16/h13-14,16,18,21H,2-12,15H2,1H3,(H,25,26)/t18-,21+,24+/m0/s1
InChIKeyGNOWSJYOGJOBFL-SNYIIPAISA-N
XLogP5.59
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.62
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,12R,13R)-20-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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 51353734) is (1R,12R,13R)-20-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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@]32CCN1CC1CCC1.
What is the InChIKey of (1R,12R,13R)-20-(cyclobutylmethyl)-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 GNOWSJYOGJOBFL-SNYIIPAISA-N. The full InChI is InChI=1S/C24H33N3S/c1-2-25-23-26-20-14-19-17(13-22(20)28-23)12-21-18-8-3-4-9-24(18,19)10-11-27(21)15-16-6-5-7-16/h13-14,16,18,21H,2-12,15H2,1H3,(H,25,26)/t18-,21+,24+/m0/s1.
What are the key properties of (1R,12R,13R)-20-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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 395.62 g/mol, XLogP of 5.59, 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-(cyclobutylmethyl)-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 51353734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).