N-[2-(hydroxymethyl)-3-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide

C33H30N6O4 — CID 90008729

IUPACN-[2-(hydroxymethyl)-3-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESO=C(Nc1cccc(-c2ccnc3[nH]c(-c4ccc(C(=O)N5CCOCC5)cn4)cc23)c1CO)N1Cc2ccccc2C1
InChIInChI=1S/C33H30N6O4/c40-20-27-24(6-3-7-28(27)37-33(42)39-18-22-4-1-2-5-23(22)19-39)25-10-11-34-31-26(25)16-30(36-31)29-9-8-21(17-35-29)32(41)38-12-14-43-15-13-38/h1-11,16-17,40H,12-15,18-20H2,(H,34,36)(H,37,42)
InChIKeyLDCXIKGERZCJIX-UHFFFAOYSA-N
MW574.64 g/mol
LogP4.80
Rot. Bonds5

About N-[2-(hydroxymethyl)-3-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide

N-[2-(hydroxymethyl)-3-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 90008729) has the molecular formula C33H30N6O4 and a molecular weight of 574.64 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)-3-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)-3-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID90008729
Molecular FormulaC33H30N6O4
Molecular Weight574.64 g/mol
Exact Mass574.23
IUPAC NameN-[2-(hydroxymethyl)-3-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESO=C(Nc1cccc(-c2ccnc3[nH]c(-c4ccc(C(=O)N5CCOCC5)cn4)cc23)c1CO)N1Cc2ccccc2C1
InChIInChI=1S/C33H30N6O4/c40-20-27-24(6-3-7-28(27)37-33(42)39-18-22-4-1-2-5-23(22)19-39)25-10-11-34-31-26(25)16-30(36-31)29-9-8-21(17-35-29)32(41)38-12-14-43-15-13-38/h1-11,16-17,40H,12-15,18-20H2,(H,34,36)(H,37,42)
InChIKeyLDCXIKGERZCJIX-UHFFFAOYSA-N
XLogP4.80
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.64
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-(hydroxymethyl)-3-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)-3-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-[2-(hydroxymethyl)-3-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide (CID 90008729) is N-[2-(hydroxymethyl)-3-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-[2-(hydroxymethyl)-3-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-[2-(hydroxymethyl)-3-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide is O=C(Nc1cccc(-c2ccnc3[nH]c(-c4ccc(C(=O)N5CCOCC5)cn4)cc23)c1CO)N1Cc2ccccc2C1.
What is the InChIKey of N-[2-(hydroxymethyl)-3-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is LDCXIKGERZCJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O4/c40-20-27-24(6-3-7-28(27)37-33(42)39-18-22-4-1-2-5-23(22)19-39)25-10-11-34-31-26(25)16-30(36-31)29-9-8-21(17-35-29)32(41)38-12-14-43-15-13-38/h1-11,16-17,40H,12-15,18-20H2,(H,34,36)(H,37,42).
What are the key properties of N-[2-(hydroxymethyl)-3-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
N-[2-(hydroxymethyl)-3-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 574.64 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)-3-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 90008729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).