2-[2-chloro-3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]phenyl]-1-(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)ethanone

C34H37ClN6O4 — CID 146714186

IUPAC2-[2-chloro-3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]phenyl]-1-(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)ethanone
SMILESCc1c(-c2nc3c(o2)CN(C(=O)CNC2CC(O)C2)C3)cccc1-c1cccc(CC(=O)c2nc3c(n2C)CCN(C)C3)c1Cl
InChIInChI=1S/C34H37ClN6O4/c1-19-23(25-9-4-6-20(32(25)35)12-29(43)33-37-26-16-39(2)11-10-28(26)40(33)3)7-5-8-24(19)34-38-27-17-41(18-30(27)45-34)31(44)15-36-21-13-22(42)14-21/h4-9,21-22,36,42H,10-18H2,1-3H3
InChIKeyRCZRGLRHSNULPF-UHFFFAOYSA-N
MW629.16 g/mol
LogP4.07
Rot. Bonds8

About 2-[2-chloro-3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]phenyl]-1-(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)ethanone

2-[2-chloro-3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]phenyl]-1-(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)ethanone (PubChem CID 146714186) has the molecular formula C34H37ClN6O4 and a molecular weight of 629.16 g/mol. Its IUPAC name is 2-[2-chloro-3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]phenyl]-1-(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-chloro-3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]phenyl]-1-(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)ethanone
PubChem CID146714186
Molecular FormulaC34H37ClN6O4
Molecular Weight629.16 g/mol
Exact Mass628.26
IUPAC Name2-[2-chloro-3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]phenyl]-1-(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)ethanone
SMILESCc1c(-c2nc3c(o2)CN(C(=O)CNC2CC(O)C2)C3)cccc1-c1cccc(CC(=O)c2nc3c(n2C)CCN(C)C3)c1Cl
InChIInChI=1S/C34H37ClN6O4/c1-19-23(25-9-4-6-20(32(25)35)12-29(43)33-37-26-16-39(2)11-10-28(26)40(33)3)7-5-8-24(19)34-38-27-17-41(18-30(27)45-34)31(44)15-36-21-13-22(42)14-21/h4-9,21-22,36,42H,10-18H2,1-3H3
InChIKeyRCZRGLRHSNULPF-UHFFFAOYSA-N
XLogP4.07
TPSA116.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.16
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-chloro-3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]phenyl]-1-(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]phenyl]-1-(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)ethanone?
The IUPAC name of 2-[2-chloro-3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]phenyl]-1-(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)ethanone (CID 146714186) is 2-[2-chloro-3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]phenyl]-1-(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)ethanone.
What is the SMILES notation for 2-[2-chloro-3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]phenyl]-1-(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)ethanone?
The canonical SMILES for 2-[2-chloro-3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]phenyl]-1-(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)ethanone is Cc1c(-c2nc3c(o2)CN(C(=O)CNC2CC(O)C2)C3)cccc1-c1cccc(CC(=O)c2nc3c(n2C)CCN(C)C3)c1Cl.
What is the InChIKey of 2-[2-chloro-3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]phenyl]-1-(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)ethanone?
The InChIKey is RCZRGLRHSNULPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN6O4/c1-19-23(25-9-4-6-20(32(25)35)12-29(43)33-37-26-16-39(2)11-10-28(26)40(33)3)7-5-8-24(19)34-38-27-17-41(18-30(27)45-34)31(44)15-36-21-13-22(42)14-21/h4-9,21-22,36,42H,10-18H2,1-3H3.
What are the key properties of 2-[2-chloro-3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]phenyl]-1-(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)ethanone?
2-[2-chloro-3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]phenyl]-1-(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)ethanone has a molecular weight of 629.16 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]phenyl]-1-(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)ethanone is sourced from PubChem (CID 146714186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).