(1R,9S,10S,11S)-12-(cyclopropanecarbonyl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C28H31N3O4 — CID 54664629

IUPAC(1R,9S,10S,11S)-12-(cyclopropanecarbonyl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]1N2C(=O)C1CC1
InChIInChI=1S/C28H31N3O4/c32-16-21-23-15-30-22(13-12-19(27(30)34)9-8-17-4-2-1-3-5-17)25(31(23)28(35)20-10-11-20)24(21)26(33)29-14-18-6-7-18/h1-5,8-9,12-13,18,20-21,23-25,32H,6-7,10-11,14-16H2,(H,29,33)/b9-8+/t21-,23-,24+,25+/m1/s1
InChIKeyAAKCGZKQDJUETC-HHNBTSCLSA-N
MW473.57 g/mol
LogP2.45
Rot. Bonds7

About (1R,9S,10S,11S)-12-(cyclopropanecarbonyl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1R,9S,10S,11S)-12-(cyclopropanecarbonyl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54664629) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is (1R,9S,10S,11S)-12-(cyclopropanecarbonyl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9S,10S,11S)-12-(cyclopropanecarbonyl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54664629
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name(1R,9S,10S,11S)-12-(cyclopropanecarbonyl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]1N2C(=O)C1CC1
InChIInChI=1S/C28H31N3O4/c32-16-21-23-15-30-22(13-12-19(27(30)34)9-8-17-4-2-1-3-5-17)25(31(23)28(35)20-10-11-20)24(21)26(33)29-14-18-6-7-18/h1-5,8-9,12-13,18,20-21,23-25,32H,6-7,10-11,14-16H2,(H,29,33)/b9-8+/t21-,23-,24+,25+/m1/s1
InChIKeyAAKCGZKQDJUETC-HHNBTSCLSA-N
XLogP2.45
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,9S,10S,11S)-12-(cyclopropanecarbonyl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-12-(cyclopropanecarbonyl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1R,9S,10S,11S)-12-(cyclopropanecarbonyl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54664629) is (1R,9S,10S,11S)-12-(cyclopropanecarbonyl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1R,9S,10S,11S)-12-(cyclopropanecarbonyl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9S,10S,11S)-12-(cyclopropanecarbonyl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]1N2C(=O)C1CC1.
What is the InChIKey of (1R,9S,10S,11S)-12-(cyclopropanecarbonyl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is AAKCGZKQDJUETC-HHNBTSCLSA-N. The full InChI is InChI=1S/C28H31N3O4/c32-16-21-23-15-30-22(13-12-19(27(30)34)9-8-17-4-2-1-3-5-17)25(31(23)28(35)20-10-11-20)24(21)26(33)29-14-18-6-7-18/h1-5,8-9,12-13,18,20-21,23-25,32H,6-7,10-11,14-16H2,(H,29,33)/b9-8+/t21-,23-,24+,25+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-12-(cyclopropanecarbonyl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1R,9S,10S,11S)-12-(cyclopropanecarbonyl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 473.57 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-12-(cyclopropanecarbonyl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54664629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).