(1S,3S,7R,9R)-N-(methoxymethyl)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-4,11,13,15-tetraene-5-carboxamide

C32H31N3O5S — CID 101457424

IUPAC(1S,3S,7R,9R)-N-(methoxymethyl)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-4,11,13,15-tetraene-5-carboxamide
SMILESCOCNC(=O)C1=C[C@@H](c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)N2[C@@H](C1)O[C@@H]1Cc3ccccc3[C@@H]12
InChIInChI=1S/C32H31N3O5S/c1-20-11-13-23(14-12-20)41(37,38)34-18-26(25-9-5-6-10-27(25)34)28-15-22(32(36)33-19-39-2)17-30-35(28)31-24-8-4-3-7-21(24)16-29(31)40-30/h3-15,18,28-31H,16-17,19H2,1-2H3,(H,33,36)/t28-,29+,30+,31-/m0/s1
InChIKeyHGPNWJXLJCVKAO-KQFVITFDSA-N
MW569.68 g/mol
LogP4.60
Rot. Bonds6

About (1S,3S,7R,9R)-N-(methoxymethyl)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-4,11,13,15-tetraene-5-carboxamide

(1S,3S,7R,9R)-N-(methoxymethyl)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-4,11,13,15-tetraene-5-carboxamide (PubChem CID 101457424) has the molecular formula C32H31N3O5S and a molecular weight of 569.68 g/mol. Its IUPAC name is (1S,3S,7R,9R)-N-(methoxymethyl)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-4,11,13,15-tetraene-5-carboxamide.

Molecular Properties

Compound Name(1S,3S,7R,9R)-N-(methoxymethyl)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-4,11,13,15-tetraene-5-carboxamide
PubChem CID101457424
Molecular FormulaC32H31N3O5S
Molecular Weight569.68 g/mol
Exact Mass569.20
IUPAC Name(1S,3S,7R,9R)-N-(methoxymethyl)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-4,11,13,15-tetraene-5-carboxamide
SMILESCOCNC(=O)C1=C[C@@H](c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)N2[C@@H](C1)O[C@@H]1Cc3ccccc3[C@@H]12
InChIInChI=1S/C32H31N3O5S/c1-20-11-13-23(14-12-20)41(37,38)34-18-26(25-9-5-6-10-27(25)34)28-15-22(32(36)33-19-39-2)17-30-35(28)31-24-8-4-3-7-21(24)16-29(31)40-30/h3-15,18,28-31H,16-17,19H2,1-2H3,(H,33,36)/t28-,29+,30+,31-/m0/s1
InChIKeyHGPNWJXLJCVKAO-KQFVITFDSA-N
XLogP4.60
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.68
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,3S,7R,9R)-N-(methoxymethyl)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-4,11,13,15-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7R,9R)-N-(methoxymethyl)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-4,11,13,15-tetraene-5-carboxamide?
The IUPAC name of (1S,3S,7R,9R)-N-(methoxymethyl)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-4,11,13,15-tetraene-5-carboxamide (CID 101457424) is (1S,3S,7R,9R)-N-(methoxymethyl)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-4,11,13,15-tetraene-5-carboxamide.
What is the SMILES notation for (1S,3S,7R,9R)-N-(methoxymethyl)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-4,11,13,15-tetraene-5-carboxamide?
The canonical SMILES for (1S,3S,7R,9R)-N-(methoxymethyl)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-4,11,13,15-tetraene-5-carboxamide is COCNC(=O)C1=C[C@@H](c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)N2[C@@H](C1)O[C@@H]1Cc3ccccc3[C@@H]12.
What is the InChIKey of (1S,3S,7R,9R)-N-(methoxymethyl)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-4,11,13,15-tetraene-5-carboxamide?
The InChIKey is HGPNWJXLJCVKAO-KQFVITFDSA-N. The full InChI is InChI=1S/C32H31N3O5S/c1-20-11-13-23(14-12-20)41(37,38)34-18-26(25-9-5-6-10-27(25)34)28-15-22(32(36)33-19-39-2)17-30-35(28)31-24-8-4-3-7-21(24)16-29(31)40-30/h3-15,18,28-31H,16-17,19H2,1-2H3,(H,33,36)/t28-,29+,30+,31-/m0/s1.
What are the key properties of (1S,3S,7R,9R)-N-(methoxymethyl)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-4,11,13,15-tetraene-5-carboxamide?
(1S,3S,7R,9R)-N-(methoxymethyl)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-4,11,13,15-tetraene-5-carboxamide has a molecular weight of 569.68 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7R,9R)-N-(methoxymethyl)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-4,11,13,15-tetraene-5-carboxamide is sourced from PubChem (CID 101457424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).