(1R,2R,10S)-10-methyl-17-(4-pyridin-4-yloxyphenyl)sulfonyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-12-one

C27H27N3O4S — CID 142184761

IUPAC(1R,2R,10S)-10-methyl-17-(4-pyridin-4-yloxyphenyl)sulfonyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-12-one
SMILESC[C@H]1Cc2ccccc2[C@@H]2[C@H]3CCCC(C(=O)N21)N3S(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C27H27N3O4S/c1-18-17-19-5-2-3-6-23(19)26-24-7-4-8-25(27(31)29(18)26)30(24)35(32,33)22-11-9-20(10-12-22)34-21-13-15-28-16-14-21/h2-3,5-6,9-16,18,24-26H,4,7-8,17H2,1H3/t18-,24+,25?,26+/m0/s1
InChIKeyPNPPCNKAEBIFER-HGCPJYIHSA-N
MW489.60 g/mol
LogP4.31
Rot. Bonds4

About (1R,2R,10S)-10-methyl-17-(4-pyridin-4-yloxyphenyl)sulfonyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-12-one

(1R,2R,10S)-10-methyl-17-(4-pyridin-4-yloxyphenyl)sulfonyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-12-one (PubChem CID 142184761) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is (1R,2R,10S)-10-methyl-17-(4-pyridin-4-yloxyphenyl)sulfonyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-12-one.

Molecular Properties

Compound Name(1R,2R,10S)-10-methyl-17-(4-pyridin-4-yloxyphenyl)sulfonyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-12-one
PubChem CID142184761
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name(1R,2R,10S)-10-methyl-17-(4-pyridin-4-yloxyphenyl)sulfonyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-12-one
SMILESC[C@H]1Cc2ccccc2[C@@H]2[C@H]3CCCC(C(=O)N21)N3S(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C27H27N3O4S/c1-18-17-19-5-2-3-6-23(19)26-24-7-4-8-25(27(31)29(18)26)30(24)35(32,33)22-11-9-20(10-12-22)34-21-13-15-28-16-14-21/h2-3,5-6,9-16,18,24-26H,4,7-8,17H2,1H3/t18-,24+,25?,26+/m0/s1
InChIKeyPNPPCNKAEBIFER-HGCPJYIHSA-N
XLogP4.31
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2R,10S)-10-methyl-17-(4-pyridin-4-yloxyphenyl)sulfonyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,10S)-10-methyl-17-(4-pyridin-4-yloxyphenyl)sulfonyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-12-one?
The IUPAC name of (1R,2R,10S)-10-methyl-17-(4-pyridin-4-yloxyphenyl)sulfonyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-12-one (CID 142184761) is (1R,2R,10S)-10-methyl-17-(4-pyridin-4-yloxyphenyl)sulfonyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-12-one.
What is the SMILES notation for (1R,2R,10S)-10-methyl-17-(4-pyridin-4-yloxyphenyl)sulfonyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-12-one?
The canonical SMILES for (1R,2R,10S)-10-methyl-17-(4-pyridin-4-yloxyphenyl)sulfonyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-12-one is C[C@H]1Cc2ccccc2[C@@H]2[C@H]3CCCC(C(=O)N21)N3S(=O)(=O)c1ccc(Oc2ccncc2)cc1.
What is the InChIKey of (1R,2R,10S)-10-methyl-17-(4-pyridin-4-yloxyphenyl)sulfonyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-12-one?
The InChIKey is PNPPCNKAEBIFER-HGCPJYIHSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-18-17-19-5-2-3-6-23(19)26-24-7-4-8-25(27(31)29(18)26)30(24)35(32,33)22-11-9-20(10-12-22)34-21-13-15-28-16-14-21/h2-3,5-6,9-16,18,24-26H,4,7-8,17H2,1H3/t18-,24+,25?,26+/m0/s1.
What are the key properties of (1R,2R,10S)-10-methyl-17-(4-pyridin-4-yloxyphenyl)sulfonyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-12-one?
(1R,2R,10S)-10-methyl-17-(4-pyridin-4-yloxyphenyl)sulfonyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-12-one has a molecular weight of 489.60 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10S)-10-methyl-17-(4-pyridin-4-yloxyphenyl)sulfonyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-12-one is sourced from PubChem (CID 142184761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).