(1R,12R,16R)-13-(cyclobutylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-amine

C20H27N3S — CID 11186913

IUPAC(1R,12R,16R)-13-(cyclobutylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-amine
SMILESC[C@H]1[C@H]2Cc3cc4sc(N)nc4cc3[C@]1(C)CCN2CC1CCC1
InChIInChI=1S/C20H27N3S/c1-12-17-8-14-9-18-16(22-19(21)24-18)10-15(14)20(12,2)6-7-23(17)11-13-4-3-5-13/h9-10,12-13,17H,3-8,11H2,1-2H3,(H2,21,22)/t12-,17+,20+/m0/s1
InChIKeyDARNEFFTPDYZKR-LCIZUOBNSA-N
MW341.52 g/mol
LogP4.20
Rot. Bonds2

About (1R,12R,16R)-13-(cyclobutylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-amine

(1R,12R,16R)-13-(cyclobutylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-amine (PubChem CID 11186913) has the molecular formula C20H27N3S and a molecular weight of 341.52 g/mol. Its IUPAC name is (1R,12R,16R)-13-(cyclobutylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-amine.

Molecular Properties

Compound Name(1R,12R,16R)-13-(cyclobutylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-amine
PubChem CID11186913
Molecular FormulaC20H27N3S
Molecular Weight341.52 g/mol
Exact Mass341.19
IUPAC Name(1R,12R,16R)-13-(cyclobutylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-amine
SMILESC[C@H]1[C@H]2Cc3cc4sc(N)nc4cc3[C@]1(C)CCN2CC1CCC1
InChIInChI=1S/C20H27N3S/c1-12-17-8-14-9-18-16(22-19(21)24-18)10-15(14)20(12,2)6-7-23(17)11-13-4-3-5-13/h9-10,12-13,17H,3-8,11H2,1-2H3,(H2,21,22)/t12-,17+,20+/m0/s1
InChIKeyDARNEFFTPDYZKR-LCIZUOBNSA-N
XLogP4.20
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,12R,16R)-13-(cyclobutylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-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,16R)-13-(cyclobutylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-amine?
The IUPAC name of (1R,12R,16R)-13-(cyclobutylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-amine (CID 11186913) is (1R,12R,16R)-13-(cyclobutylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-amine.
What is the SMILES notation for (1R,12R,16R)-13-(cyclobutylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-amine?
The canonical SMILES for (1R,12R,16R)-13-(cyclobutylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-amine is C[C@H]1[C@H]2Cc3cc4sc(N)nc4cc3[C@]1(C)CCN2CC1CCC1.
What is the InChIKey of (1R,12R,16R)-13-(cyclobutylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-amine?
The InChIKey is DARNEFFTPDYZKR-LCIZUOBNSA-N. The full InChI is InChI=1S/C20H27N3S/c1-12-17-8-14-9-18-16(22-19(21)24-18)10-15(14)20(12,2)6-7-23(17)11-13-4-3-5-13/h9-10,12-13,17H,3-8,11H2,1-2H3,(H2,21,22)/t12-,17+,20+/m0/s1.
What are the key properties of (1R,12R,16R)-13-(cyclobutylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-amine?
(1R,12R,16R)-13-(cyclobutylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-amine has a molecular weight of 341.52 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R,16R)-13-(cyclobutylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-amine is sourced from PubChem (CID 11186913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).