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

C32H27N7O4 — CID 90008776

IUPACN-[3-(hydroxymethyl)-4-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]isoindole-2-carboxamide
SMILESO=C(c1ccc(-c2cc3c(-c4ccnc(NC(=O)n5cc6ccccc6c5)c4CO)ccnc3[nH]2)nc1)N1CCOCC1
InChIInChI=1S/C32H27N7O4/c40-19-26-24(8-10-34-30(26)37-32(42)39-17-21-3-1-2-4-22(21)18-39)23-7-9-33-29-25(23)15-28(36-29)27-6-5-20(16-35-27)31(41)38-11-13-43-14-12-38/h1-10,15-18,40H,11-14,19H2,(H,33,36)(H,34,37,42)
InChIKeyUAUQHBMOUPGQLO-UHFFFAOYSA-N
MW573.61 g/mol
LogP4.69
Rot. Bonds5

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

N-[3-(hydroxymethyl)-4-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]isoindole-2-carboxamide (PubChem CID 90008776) has the molecular formula C32H27N7O4 and a molecular weight of 573.61 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)-4-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]isoindole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)-4-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]isoindole-2-carboxamide
PubChem CID90008776
Molecular FormulaC32H27N7O4
Molecular Weight573.61 g/mol
Exact Mass573.21
IUPAC NameN-[3-(hydroxymethyl)-4-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]isoindole-2-carboxamide
SMILESO=C(c1ccc(-c2cc3c(-c4ccnc(NC(=O)n5cc6ccccc6c5)c4CO)ccnc3[nH]2)nc1)N1CCOCC1
InChIInChI=1S/C32H27N7O4/c40-19-26-24(8-10-34-30(26)37-32(42)39-17-21-3-1-2-4-22(21)18-39)23-7-9-33-29-25(23)15-28(36-29)27-6-5-20(16-35-27)31(41)38-11-13-43-14-12-38/h1-10,15-18,40H,11-14,19H2,(H,33,36)(H,34,37,42)
InChIKeyUAUQHBMOUPGQLO-UHFFFAOYSA-N
XLogP4.69
TPSA138.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.61
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)-4-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]isoindole-2-carboxamide?
The IUPAC name of N-[3-(hydroxymethyl)-4-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]isoindole-2-carboxamide (CID 90008776) is N-[3-(hydroxymethyl)-4-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]isoindole-2-carboxamide.
What is the SMILES notation for N-[3-(hydroxymethyl)-4-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]isoindole-2-carboxamide?
The canonical SMILES for N-[3-(hydroxymethyl)-4-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]isoindole-2-carboxamide is O=C(c1ccc(-c2cc3c(-c4ccnc(NC(=O)n5cc6ccccc6c5)c4CO)ccnc3[nH]2)nc1)N1CCOCC1.
What is the InChIKey of N-[3-(hydroxymethyl)-4-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]isoindole-2-carboxamide?
The InChIKey is UAUQHBMOUPGQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7O4/c40-19-26-24(8-10-34-30(26)37-32(42)39-17-21-3-1-2-4-22(21)18-39)23-7-9-33-29-25(23)15-28(36-29)27-6-5-20(16-35-27)31(41)38-11-13-43-14-12-38/h1-10,15-18,40H,11-14,19H2,(H,33,36)(H,34,37,42).
What are the key properties of N-[3-(hydroxymethyl)-4-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]isoindole-2-carboxamide?
N-[3-(hydroxymethyl)-4-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]isoindole-2-carboxamide has a molecular weight of 573.61 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)-4-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]isoindole-2-carboxamide is sourced from PubChem (CID 90008776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).