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

C24H29N3O3 — CID 54664354

IUPAC(1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(2-phenylethyl)-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(cccc3=O)[C@H]1N2CCc1ccccc1
InChIInChI=1S/C24H29N3O3/c28-15-18-20-14-27-19(7-4-8-21(27)29)23(22(18)24(30)25-13-17-9-10-17)26(20)12-11-16-5-2-1-3-6-16/h1-8,17-18,20,22-23,28H,9-15H2,(H,25,30)/t18-,20-,22+,23+/m0/s1
InChIKeyAIMJOCSJYLYPJX-NEKRIBJYSA-N
MW407.51 g/mol
LogP1.58
Rot. Bonds7

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

(1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54664354) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is (1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54664354
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name(1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(2-phenylethyl)-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(cccc3=O)[C@H]1N2CCc1ccccc1
InChIInChI=1S/C24H29N3O3/c28-15-18-20-14-27-19(7-4-8-21(27)29)23(22(18)24(30)25-13-17-9-10-17)26(20)12-11-16-5-2-1-3-6-16/h1-8,17-18,20,22-23,28H,9-15H2,(H,25,30)/t18-,20-,22+,23+/m0/s1
InChIKeyAIMJOCSJYLYPJX-NEKRIBJYSA-N
XLogP1.58
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N,12-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662877
(1S,9R,10R,11R)-12-(cyclopentanecarbonyl)-10-(hydroxymethyl)-6-oxo-N-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664509
(1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664383
(1R,9S,10S,11S)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662102
methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54664123
(1S,9R,10R,11R)-N-benzyl-12-[2-(dimethylamino)acetyl]-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661879
(1S,9R,10R,11R)-12-acetyl-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662455
(1R,9S,10S,11S)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54660751
(1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661234
(1R,9S,10S,11S)-12-benzyl-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661814
(1R,9S,10S,11S)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-[(2-methoxyphenyl)methyl]-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-[(2-methoxyphenyl)methyl]-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661256
(2S,3S,3aR,9bR)-2-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide
CID 54661669

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54664354) is (1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(2-phenylethyl)-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(cccc3=O)[C@H]1N2CCc1ccccc1.
What is the InChIKey of (1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is AIMJOCSJYLYPJX-NEKRIBJYSA-N. The full InChI is InChI=1S/C24H29N3O3/c28-15-18-20-14-27-19(7-4-8-21(27)29)23(22(18)24(30)25-13-17-9-10-17)26(20)12-11-16-5-2-1-3-6-16/h1-8,17-18,20,22-23,28H,9-15H2,(H,25,30)/t18-,20-,22+,23+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 407.51 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54664354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).