(1R,12R,13R)-20-(cyclopropylmethyl)-N,N-dimethyl-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 51357420

IUPAC(1R,12R,13R)-20-(cyclopropylmethyl)-N,N-dimethyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
SMILESCN(C)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIInChI=1S/C23H31N3S/c1-25(2)22-24-19-13-18-16(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,3-11,14H2,1-2H3/t17-,20+,23+/m0/s1
InChIKeyHXDNLAHUQMGSAY-XTQVGHSUSA-N
MW381.59 g/mol
LogP4.83
Rot. Bonds3

About (1R,12R,13R)-20-(cyclopropylmethyl)-N,N-dimethyl-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,N-dimethyl-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 51357420) has the molecular formula C23H31N3S and a molecular weight of 381.59 g/mol. Its IUPAC name is (1R,12R,13R)-20-(cyclopropylmethyl)-N,N-dimethyl-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,N-dimethyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
PubChem CID51357420
Molecular FormulaC23H31N3S
Molecular Weight381.59 g/mol
Exact Mass381.22
IUPAC Name(1R,12R,13R)-20-(cyclopropylmethyl)-N,N-dimethyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
SMILESCN(C)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIInChI=1S/C23H31N3S/c1-25(2)22-24-19-13-18-16(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,3-11,14H2,1-2H3/t17-,20+,23+/m0/s1
InChIKeyHXDNLAHUQMGSAY-XTQVGHSUSA-N
XLogP4.83
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.59
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,12R,13R)-20-(cyclopropylmethyl)-N,N-dimethyl-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,N-dimethyl-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,N-dimethyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine (CID 51357420) is (1R,12R,13R)-20-(cyclopropylmethyl)-N,N-dimethyl-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,N-dimethyl-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,N-dimethyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine is CN(C)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1.
What is the InChIKey of (1R,12R,13R)-20-(cyclopropylmethyl)-N,N-dimethyl-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 HXDNLAHUQMGSAY-XTQVGHSUSA-N. The full InChI is InChI=1S/C23H31N3S/c1-25(2)22-24-19-13-18-16(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,3-11,14H2,1-2H3/t17-,20+,23+/m0/s1.
What are the key properties of (1R,12R,13R)-20-(cyclopropylmethyl)-N,N-dimethyl-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,N-dimethyl-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 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R,13R)-20-(cyclopropylmethyl)-N,N-dimethyl-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 51357420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).