4-[1-(cyclopropylmethyl)-2-[1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide

C35H36FN7O3 — CID 170344323

IUPAC4-[1-(cyclopropylmethyl)-2-[1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide
SMILESCc1cc(C(N)=O)c(F)cc1-c1ccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@H]3COCCN3)C5=O)n(CC3CC3)c2n1
InChIInChI=1S/C35H36FN7O3/c1-19-11-26(32(37)44)27(36)14-24(19)28-6-5-22-13-31(43(33(22)39-28)16-20-3-4-20)34-40-29-15-25-21(12-30(29)41(34)2)7-9-42(35(25)45)17-23-18-46-10-8-38-23/h5-6,11-15,20,23,38H,3-4,7-10,16-18H2,1-2H3,(H2,37,44)/t23-/m0/s1
InChIKeyUGUKWMXQVBWOLY-QHCPKHFHSA-N
MW621.72 g/mol
LogP4.20
Rot. Bonds7

About 4-[1-(cyclopropylmethyl)-2-[1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide

4-[1-(cyclopropylmethyl)-2-[1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide (PubChem CID 170344323) has the molecular formula C35H36FN7O3 and a molecular weight of 621.72 g/mol. Its IUPAC name is 4-[1-(cyclopropylmethyl)-2-[1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide.

Molecular Properties

Compound Name4-[1-(cyclopropylmethyl)-2-[1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide
PubChem CID170344323
Molecular FormulaC35H36FN7O3
Molecular Weight621.72 g/mol
Exact Mass621.29
IUPAC Name4-[1-(cyclopropylmethyl)-2-[1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide
SMILESCc1cc(C(N)=O)c(F)cc1-c1ccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@H]3COCCN3)C5=O)n(CC3CC3)c2n1
InChIInChI=1S/C35H36FN7O3/c1-19-11-26(32(37)44)27(36)14-24(19)28-6-5-22-13-31(43(33(22)39-28)16-20-3-4-20)34-40-29-15-25-21(12-30(29)41(34)2)7-9-42(35(25)45)17-23-18-46-10-8-38-23/h5-6,11-15,20,23,38H,3-4,7-10,16-18H2,1-2H3,(H2,37,44)/t23-/m0/s1
InChIKeyUGUKWMXQVBWOLY-QHCPKHFHSA-N
XLogP4.20
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.72
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[1-(cyclopropylmethyl)-2-[1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclopropylmethyl)-2-[1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide?
The IUPAC name of 4-[1-(cyclopropylmethyl)-2-[1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide (CID 170344323) is 4-[1-(cyclopropylmethyl)-2-[1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide.
What is the SMILES notation for 4-[1-(cyclopropylmethyl)-2-[1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide?
The canonical SMILES for 4-[1-(cyclopropylmethyl)-2-[1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide is Cc1cc(C(N)=O)c(F)cc1-c1ccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@H]3COCCN3)C5=O)n(CC3CC3)c2n1.
What is the InChIKey of 4-[1-(cyclopropylmethyl)-2-[1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide?
The InChIKey is UGUKWMXQVBWOLY-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H36FN7O3/c1-19-11-26(32(37)44)27(36)14-24(19)28-6-5-22-13-31(43(33(22)39-28)16-20-3-4-20)34-40-29-15-25-21(12-30(29)41(34)2)7-9-42(35(25)45)17-23-18-46-10-8-38-23/h5-6,11-15,20,23,38H,3-4,7-10,16-18H2,1-2H3,(H2,37,44)/t23-/m0/s1.
What are the key properties of 4-[1-(cyclopropylmethyl)-2-[1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide?
4-[1-(cyclopropylmethyl)-2-[1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide has a molecular weight of 621.72 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclopropylmethyl)-2-[1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 170344323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).