N-(2-hydroxypropyl)-N-methyl-4-[5-[3-methyl-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

C30H35N5O2 — CID 175082281

IUPACN-(2-hydroxypropyl)-N-methyl-4-[5-[3-methyl-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCNC1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)CC(C)O)cc5)c4c3)cc2C)C1
InChIInChI=1S/C30H35N5O2/c1-19-13-23(9-10-28(19)35-12-11-25(18-35)31-3)24-14-26-27(16-33-29(26)32-15-24)21-5-7-22(8-6-21)30(37)34(4)17-20(2)36/h5-10,13-16,20,25,31,36H,11-12,17-18H2,1-4H3,(H,32,33)
InChIKeyVFCBPYDZGBPGOX-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.46
Rot. Bonds7

About N-(2-hydroxypropyl)-N-methyl-4-[5-[3-methyl-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

N-(2-hydroxypropyl)-N-methyl-4-[5-[3-methyl-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 175082281) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-(2-hydroxypropyl)-N-methyl-4-[5-[3-methyl-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxypropyl)-N-methyl-4-[5-[3-methyl-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
PubChem CID175082281
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC NameN-(2-hydroxypropyl)-N-methyl-4-[5-[3-methyl-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCNC1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)CC(C)O)cc5)c4c3)cc2C)C1
InChIInChI=1S/C30H35N5O2/c1-19-13-23(9-10-28(19)35-12-11-25(18-35)31-3)24-14-26-27(16-33-29(26)32-15-24)21-5-7-22(8-6-21)30(37)34(4)17-20(2)36/h5-10,13-16,20,25,31,36H,11-12,17-18H2,1-4H3,(H,32,33)
InChIKeyVFCBPYDZGBPGOX-UHFFFAOYSA-N
XLogP4.46
TPSA84.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypropyl)-N-methyl-4-[5-[3-methyl-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of N-(2-hydroxypropyl)-N-methyl-4-[5-[3-methyl-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 175082281) is N-(2-hydroxypropyl)-N-methyl-4-[5-[3-methyl-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for N-(2-hydroxypropyl)-N-methyl-4-[5-[3-methyl-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for N-(2-hydroxypropyl)-N-methyl-4-[5-[3-methyl-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is CNC1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)CC(C)O)cc5)c4c3)cc2C)C1.
What is the InChIKey of N-(2-hydroxypropyl)-N-methyl-4-[5-[3-methyl-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is VFCBPYDZGBPGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-19-13-23(9-10-28(19)35-12-11-25(18-35)31-3)24-14-26-27(16-33-29(26)32-15-24)21-5-7-22(8-6-21)30(37)34(4)17-20(2)36/h5-10,13-16,20,25,31,36H,11-12,17-18H2,1-4H3,(H,32,33).
What are the key properties of N-(2-hydroxypropyl)-N-methyl-4-[5-[3-methyl-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
N-(2-hydroxypropyl)-N-methyl-4-[5-[3-methyl-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 497.64 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxypropyl)-N-methyl-4-[5-[3-methyl-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 175082281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).