trans-(1R,2R)-N-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide

C29H22N6O4 — CID 58585969

IUPACtrans-(1R,2R)-N-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESO=C1NN=Cc2cn(CCN3C(=O)c4ccccc4C3=O)c3cc(NC(=O)[C@@H]4C[C@H]4c4cccnc4)cc1c23
InChIInChI=1S/C29H22N6O4/c36-26(22-12-21(22)16-4-3-7-30-13-16)32-18-10-23-25-17(14-31-33-27(23)37)15-34(24(25)11-18)8-9-35-28(38)19-5-1-2-6-20(19)29(35)39/h1-7,10-11,13-15,21-22H,8-9,12H2,(H,32,36)(H,33,37)/t21-,22+/m0/s1
InChIKeyIGPMMWZFHZADLM-FCHUYYIVSA-N
MW518.53 g/mol
LogP3.15
Rot. Bonds6

About trans-(1R,2R)-N-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 58585969) has the molecular formula C29H22N6O4 and a molecular weight of 518.53 g/mol. Its IUPAC name is trans-(1R,2R)-N-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
PubChem CID58585969
Molecular FormulaC29H22N6O4
Molecular Weight518.53 g/mol
Exact Mass518.17
IUPAC Nametrans-(1R,2R)-N-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESO=C1NN=Cc2cn(CCN3C(=O)c4ccccc4C3=O)c3cc(NC(=O)[C@@H]4C[C@H]4c4cccnc4)cc1c23
InChIInChI=1S/C29H22N6O4/c36-26(22-12-21(22)16-4-3-7-30-13-16)32-18-10-23-25-17(14-31-33-27(23)37)15-34(24(25)11-18)8-9-35-28(38)19-5-1-2-6-20(19)29(35)39/h1-7,10-11,13-15,21-22H,8-9,12H2,(H,32,36)(H,33,37)/t21-,22+/m0/s1
InChIKeyIGPMMWZFHZADLM-FCHUYYIVSA-N
XLogP3.15
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze trans-(1R,2R)-N-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide with MolForge

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Related Compounds

PF-477736
CID 135565545
(2R)-2-amino-2-cyclohexyl-N-[2-(1-methylpyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.0^{4,13]trideca-1(12),2,4,6,8(13)-pentaen-6-yl]acetamide
CID 135984730
1-[(4-hydroxyphthalazin-1-yl)acetyl]-N-[2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 16426423
(S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl)(4-(1H-pyrazol-4-yl)phenyl)methanone
CID 46880814
6-methyl-5-pyridin-3-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide
CID 118381517
N-[4-[2-(2-cyclopropyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
CID 138670743
N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-phenylcyclopropane-1-carboxamide
CID 135543617
6-Amino-2-(1-methylpyrazol-4-yl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one
CID 135774124
N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole-5-carbonyl]phenyl]cyclopropanecarboxamide
CID 134136456
(2R)-2-amino-2-cyclohexyl-N-[2-(1-methylpyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]acetamide;trihydrochloride
CID 137292374
N-cyclopropyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118381273
(2R)-2-amino-2-cyclohexyl-N-[2-(1-methyl-1H-pyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.0,4,13]trideca-1,4(13),5,7,11-pentaen-6-yl]acetamide hydrochloride
CID 137219757

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide (CID 58585969) is trans-(1R,2R)-N-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide is O=C1NN=Cc2cn(CCN3C(=O)c4ccccc4C3=O)c3cc(NC(=O)[C@@H]4C[C@H]4c4cccnc4)cc1c23.
What is the InChIKey of trans-(1R,2R)-N-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The InChIKey is IGPMMWZFHZADLM-FCHUYYIVSA-N. The full InChI is InChI=1S/C29H22N6O4/c36-26(22-12-21(22)16-4-3-7-30-13-16)32-18-10-23-25-17(14-31-33-27(23)37)15-34(24(25)11-18)8-9-35-28(38)19-5-1-2-6-20(19)29(35)39/h1-7,10-11,13-15,21-22H,8-9,12H2,(H,32,36)(H,33,37)/t21-,22+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 518.53 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 58585969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).