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

C33H28N6O4 — CID 90008728

IUPACN-[2-(hydroxymethyl)-3-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]isoindole-2-carboxamide
SMILESO=C(c1ccc(-c2cc3c(-c4cccc(NC(=O)n5cc6ccccc6c5)c4CO)ccnc3[nH]2)nc1)N1CCOCC1
InChIInChI=1S/C33H28N6O4/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/h1-11,16-19,40H,12-15,20H2,(H,34,36)(H,37,42)
InChIKeyGMKMQTXQSRICCL-UHFFFAOYSA-N
MW572.63 g/mol
LogP5.29
Rot. Bonds5

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

N-[2-(hydroxymethyl)-3-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]isoindole-2-carboxamide (PubChem CID 90008728) has the molecular formula C33H28N6O4 and a molecular weight of 572.63 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]isoindole-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]isoindole-2-carboxamide
PubChem CID90008728
Molecular FormulaC33H28N6O4
Molecular Weight572.63 g/mol
Exact Mass572.22
IUPAC NameN-[2-(hydroxymethyl)-3-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]isoindole-2-carboxamide
SMILESO=C(c1ccc(-c2cc3c(-c4cccc(NC(=O)n5cc6ccccc6c5)c4CO)ccnc3[nH]2)nc1)N1CCOCC1
InChIInChI=1S/C33H28N6O4/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/h1-11,16-19,40H,12-15,20H2,(H,34,36)(H,37,42)
InChIKeyGMKMQTXQSRICCL-UHFFFAOYSA-N
XLogP5.29
TPSA125.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]isoindole-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]isoindole-2-carboxamide (CID 90008728) is N-[2-(hydroxymethyl)-3-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]isoindole-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]isoindole-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]isoindole-2-carboxamide is O=C(c1ccc(-c2cc3c(-c4cccc(NC(=O)n5cc6ccccc6c5)c4CO)ccnc3[nH]2)nc1)N1CCOCC1.
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]isoindole-2-carboxamide?
The InChIKey is GMKMQTXQSRICCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N6O4/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/h1-11,16-19,40H,12-15,20H2,(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]isoindole-2-carboxamide?
N-[2-(hydroxymethyl)-3-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]isoindole-2-carboxamide has a molecular weight of 572.63 g/mol, XLogP of 5.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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]isoindole-2-carboxamide is sourced from PubChem (CID 90008728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).