5,7,11-triamino-6-oxo-7-(3-phenylphenyl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C31H29N5O3S — CID 175143057

IUPAC5,7,11-triamino-6-oxo-7-(3-phenylphenyl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2cccc(-c3ccccc3)c2)C1
InChIInChI=1S/C31H29N5O3S/c1-2-23(37)36-14-13-20(16-36)35-30(39)28-25-24-21(11-12-22(32)27(24)40-28)31(34,29(38)26(25)33)19-10-6-9-18(15-19)17-7-4-3-5-8-17/h2-12,15,20,26H,1,13-14,16,32-34H2,(H,35,39)
InChIKeyKPSWEQHCTRVBCG-UHFFFAOYSA-N
MW551.67 g/mol
LogP3.45
Rot. Bonds5

About 5,7,11-triamino-6-oxo-7-(3-phenylphenyl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-6-oxo-7-(3-phenylphenyl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175143057) has the molecular formula C31H29N5O3S and a molecular weight of 551.67 g/mol. Its IUPAC name is 5,7,11-triamino-6-oxo-7-(3-phenylphenyl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name5,7,11-triamino-6-oxo-7-(3-phenylphenyl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175143057
Molecular FormulaC31H29N5O3S
Molecular Weight551.67 g/mol
Exact Mass551.20
IUPAC Name5,7,11-triamino-6-oxo-7-(3-phenylphenyl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2cccc(-c3ccccc3)c2)C1
InChIInChI=1S/C31H29N5O3S/c1-2-23(37)36-14-13-20(16-36)35-30(39)28-25-24-21(11-12-22(32)27(24)40-28)31(34,29(38)26(25)33)19-10-6-9-18(15-19)17-7-4-3-5-8-17/h2-12,15,20,26H,1,13-14,16,32-34H2,(H,35,39)
InChIKeyKPSWEQHCTRVBCG-UHFFFAOYSA-N
XLogP3.45
TPSA144.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-6-oxo-7-(3-phenylphenyl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 5,7,11-triamino-6-oxo-7-(3-phenylphenyl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175143057) is 5,7,11-triamino-6-oxo-7-(3-phenylphenyl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 5,7,11-triamino-6-oxo-7-(3-phenylphenyl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 5,7,11-triamino-6-oxo-7-(3-phenylphenyl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2cccc(-c3ccccc3)c2)C1.
What is the InChIKey of 5,7,11-triamino-6-oxo-7-(3-phenylphenyl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is KPSWEQHCTRVBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3S/c1-2-23(37)36-14-13-20(16-36)35-30(39)28-25-24-21(11-12-22(32)27(24)40-28)31(34,29(38)26(25)33)19-10-6-9-18(15-19)17-7-4-3-5-8-17/h2-12,15,20,26H,1,13-14,16,32-34H2,(H,35,39).
What are the key properties of 5,7,11-triamino-6-oxo-7-(3-phenylphenyl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
5,7,11-triamino-6-oxo-7-(3-phenylphenyl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 551.67 g/mol, XLogP of 3.45, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-6-oxo-7-(3-phenylphenyl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175143057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).