trans-(1R,2R)-N-[2-[3-[[chloro(cyclobutyl)amino]methyl]phenyl]-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

C31H28ClN5O2 — CID 136622949

IUPACtrans-(1R,2R)-N-[2-[3-[[chloro(cyclobutyl)amino]methyl]phenyl]-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
SMILESO=C1NN=Cc2c(-c3cccc(CN(Cl)C4CCC4)c3)[nH]c3cc(NC(=O)[C@@H]4C[C@H]4c4ccccc4)cc1c23
InChIInChI=1S/C31H28ClN5O2/c32-37(22-10-5-11-22)17-18-6-4-9-20(12-18)29-26-16-33-36-31(39)25-13-21(14-27(35-29)28(25)26)34-30(38)24-15-23(24)19-7-2-1-3-8-19/h1-4,6-9,12-14,16,22-24,35H,5,10-11,15,17H2,(H,34,38)(H,36,39)/t23-,24+/m0/s1
InChIKeyQAHORJVIMHIHGJ-BJKOFHAPSA-N
MW538.05 g/mol
LogP6.16
Rot. Bonds7

About trans-(1R,2R)-N-[2-[3-[[chloro(cyclobutyl)amino]methyl]phenyl]-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

trans-(1R,2R)-N-[2-[3-[[chloro(cyclobutyl)amino]methyl]phenyl]-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 (PubChem CID 136622949) has the molecular formula C31H28ClN5O2 and a molecular weight of 538.05 g/mol. Its IUPAC name is trans-(1R,2R)-N-[2-[3-[[chloro(cyclobutyl)amino]methyl]phenyl]-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.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[2-[3-[[chloro(cyclobutyl)amino]methyl]phenyl]-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
PubChem CID136622949
Molecular FormulaC31H28ClN5O2
Molecular Weight538.05 g/mol
Exact Mass537.19
IUPAC Nametrans-(1R,2R)-N-[2-[3-[[chloro(cyclobutyl)amino]methyl]phenyl]-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
SMILESO=C1NN=Cc2c(-c3cccc(CN(Cl)C4CCC4)c3)[nH]c3cc(NC(=O)[C@@H]4C[C@H]4c4ccccc4)cc1c23
InChIInChI=1S/C31H28ClN5O2/c32-37(22-10-5-11-22)17-18-6-4-9-20(12-18)29-26-16-33-36-31(39)25-13-21(14-27(35-29)28(25)26)34-30(38)24-15-23(24)19-7-2-1-3-8-19/h1-4,6-9,12-14,16,22-24,35H,5,10-11,15,17H2,(H,34,38)(H,36,39)/t23-,24+/m0/s1
InChIKeyQAHORJVIMHIHGJ-BJKOFHAPSA-N
XLogP6.16
TPSA89.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.05
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trans-(1R,2R)-N-[2-[3-[[chloro(cyclobutyl)amino]methyl]phenyl]-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 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
3-[4-(Dimethylamino)phenyl]-11-fluoro-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one
CID 136242901
2-(cyclopropanecarbonyl)-2,3,4,9-tetrahydro-2,4, 9,10-tetraazacyclohepta[def]fluoren-8(1H)-one
CID 136242917
N-[4-({2-[(2-methyl-1H-indol-3-yl)methylene]hydrazino}carbonyl)phenyl]propanamide
CID 135460444
4-Amino-N'-[(E)-(2-methyl-1H-indol-3-YL)methylidene]benzohydrazide
CID 135541686
US10266491, Example 17
CID 130362453
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
2-(4-oxo-3,4-dihydrophthalazin-1-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetamide
CID 75489239
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
(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-[2-[3-[[chloro(cyclobutyl)amino]methyl]phenyl]-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?
The IUPAC name of trans-(1R,2R)-N-[2-[3-[[chloro(cyclobutyl)amino]methyl]phenyl]-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 136622949) is trans-(1R,2R)-N-[2-[3-[[chloro(cyclobutyl)amino]methyl]phenyl]-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.
What is the SMILES notation for trans-(1R,2R)-N-[2-[3-[[chloro(cyclobutyl)amino]methyl]phenyl]-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?
The canonical SMILES for trans-(1R,2R)-N-[2-[3-[[chloro(cyclobutyl)amino]methyl]phenyl]-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 is O=C1NN=Cc2c(-c3cccc(CN(Cl)C4CCC4)c3)[nH]c3cc(NC(=O)[C@@H]4C[C@H]4c4ccccc4)cc1c23.
What is the InChIKey of trans-(1R,2R)-N-[2-[3-[[chloro(cyclobutyl)amino]methyl]phenyl]-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?
The InChIKey is QAHORJVIMHIHGJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C31H28ClN5O2/c32-37(22-10-5-11-22)17-18-6-4-9-20(12-18)29-26-16-33-36-31(39)25-13-21(14-27(35-29)28(25)26)34-30(38)24-15-23(24)19-7-2-1-3-8-19/h1-4,6-9,12-14,16,22-24,35H,5,10-11,15,17H2,(H,34,38)(H,36,39)/t23-,24+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[2-[3-[[chloro(cyclobutyl)amino]methyl]phenyl]-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?
trans-(1R,2R)-N-[2-[3-[[chloro(cyclobutyl)amino]methyl]phenyl]-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 has a molecular weight of 538.05 g/mol, XLogP of 6.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[2-[3-[[chloro(cyclobutyl)amino]methyl]phenyl]-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 is sourced from PubChem (CID 136622949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).