[4-[1-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone

C32H37N5O4 — CID 129128675

IUPAC[4-[1-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
SMILESO=C(c1cccc(CN2CCOCC2)c1)N1CCC(c2cnc3c(ccn3Cc3ccc(C(O)NO)cc3)c2)CC1
InChIInChI=1S/C32H37N5O4/c38-31(34-40)26-6-4-23(5-7-26)22-37-13-10-27-19-29(20-33-30(27)37)25-8-11-36(12-9-25)32(39)28-3-1-2-24(18-28)21-35-14-16-41-17-15-35/h1-7,10,13,18-20,25,31,34,38,40H,8-9,11-12,14-17,21-22H2
InChIKeyJOPAFMNFVFGJQQ-UHFFFAOYSA-N
MW555.68 g/mol
LogP3.91
Rot. Bonds8

About [4-[1-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone

[4-[1-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone (PubChem CID 129128675) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is [4-[1-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[1-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
PubChem CID129128675
Molecular FormulaC32H37N5O4
Molecular Weight555.68 g/mol
Exact Mass555.28
IUPAC Name[4-[1-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
SMILESO=C(c1cccc(CN2CCOCC2)c1)N1CCC(c2cnc3c(ccn3Cc3ccc(C(O)NO)cc3)c2)CC1
InChIInChI=1S/C32H37N5O4/c38-31(34-40)26-6-4-23(5-7-26)22-37-13-10-27-19-29(20-33-30(27)37)25-8-11-36(12-9-25)32(39)28-3-1-2-24(18-28)21-35-14-16-41-17-15-35/h1-7,10,13,18-20,25,31,34,38,40H,8-9,11-12,14-17,21-22H2
InChIKeyJOPAFMNFVFGJQQ-UHFFFAOYSA-N
XLogP3.91
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584677
2-hydroxy-1-[4-[[5-[4-[3-(morpholin-4-ylmethyl)benzoyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethanone
CID 162170188
N-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 122584731
methyl 4-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148276
N-ethenyl-4-[[5-[1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]aniline
CID 144859694
N-hydroxy-4-[[5-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 122584619
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 125147330
methyl 4-[[5-[1-(2,3-dihydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148440
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 120746621
bis[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 152548032
(3,5-dimethylpiperazin-1-yl)-[3-(morpholin-4-ylmethyl)phenyl]methanone;dihydrochloride
CID 122147940
N-hydroxy-4-[[4-[1-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 122584706

Frequently Asked Questions

What is the IUPAC name of [4-[1-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone?
The IUPAC name of [4-[1-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone (CID 129128675) is [4-[1-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[1-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone?
The canonical SMILES for [4-[1-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone is O=C(c1cccc(CN2CCOCC2)c1)N1CCC(c2cnc3c(ccn3Cc3ccc(C(O)NO)cc3)c2)CC1.
What is the InChIKey of [4-[1-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone?
The InChIKey is JOPAFMNFVFGJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4/c38-31(34-40)26-6-4-23(5-7-26)22-37-13-10-27-19-29(20-33-30(27)37)25-8-11-36(12-9-25)32(39)28-3-1-2-24(18-28)21-35-14-16-41-17-15-35/h1-7,10,13,18-20,25,31,34,38,40H,8-9,11-12,14-17,21-22H2.
What are the key properties of [4-[1-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone?
[4-[1-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone has a molecular weight of 555.68 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone is sourced from PubChem (CID 129128675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).