N-[(1-hydroxycyclobutyl)methyl]-2-[2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)hexyl]-3H-indol-1-yl]acetamide

C27H33N5O4 — CID 176975064

IUPACN-[(1-hydroxycyclobutyl)methyl]-2-[2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)hexyl]-3H-indol-1-yl]acetamide
SMILESCCCC(CCC1C(=O)N(CC(=O)NCC2(O)CCC2)c2ccccc21)Oc1cnc2[nH]ncc2c1
InChIInChI=1S/C27H33N5O4/c1-2-6-19(36-20-13-18-14-30-31-25(18)28-15-20)9-10-22-21-7-3-4-8-23(21)32(26(22)34)16-24(33)29-17-27(35)11-5-12-27/h3-4,7-8,13-15,19,22,35H,2,5-6,9-12,16-17H2,1H3,(H,29,33)(H,28,30,31)
InChIKeyHNHOKWPCVBFLAT-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.45
Rot. Bonds11

About N-[(1-hydroxycyclobutyl)methyl]-2-[2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)hexyl]-3H-indol-1-yl]acetamide

N-[(1-hydroxycyclobutyl)methyl]-2-[2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)hexyl]-3H-indol-1-yl]acetamide (PubChem CID 176975064) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[(1-hydroxycyclobutyl)methyl]-2-[2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)hexyl]-3H-indol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1-hydroxycyclobutyl)methyl]-2-[2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)hexyl]-3H-indol-1-yl]acetamide
PubChem CID176975064
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC NameN-[(1-hydroxycyclobutyl)methyl]-2-[2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)hexyl]-3H-indol-1-yl]acetamide
SMILESCCCC(CCC1C(=O)N(CC(=O)NCC2(O)CCC2)c2ccccc21)Oc1cnc2[nH]ncc2c1
InChIInChI=1S/C27H33N5O4/c1-2-6-19(36-20-13-18-14-30-31-25(18)28-15-20)9-10-22-21-7-3-4-8-23(21)32(26(22)34)16-24(33)29-17-27(35)11-5-12-27/h3-4,7-8,13-15,19,22,35H,2,5-6,9-12,16-17H2,1H3,(H,29,33)(H,28,30,31)
InChIKeyHNHOKWPCVBFLAT-UHFFFAOYSA-N
XLogP3.45
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycyclobutyl)methyl]-2-[2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)hexyl]-3H-indol-1-yl]acetamide?
The IUPAC name of N-[(1-hydroxycyclobutyl)methyl]-2-[2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)hexyl]-3H-indol-1-yl]acetamide (CID 176975064) is N-[(1-hydroxycyclobutyl)methyl]-2-[2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)hexyl]-3H-indol-1-yl]acetamide.
What is the SMILES notation for N-[(1-hydroxycyclobutyl)methyl]-2-[2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)hexyl]-3H-indol-1-yl]acetamide?
The canonical SMILES for N-[(1-hydroxycyclobutyl)methyl]-2-[2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)hexyl]-3H-indol-1-yl]acetamide is CCCC(CCC1C(=O)N(CC(=O)NCC2(O)CCC2)c2ccccc21)Oc1cnc2[nH]ncc2c1.
What is the InChIKey of N-[(1-hydroxycyclobutyl)methyl]-2-[2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)hexyl]-3H-indol-1-yl]acetamide?
The InChIKey is HNHOKWPCVBFLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-2-6-19(36-20-13-18-14-30-31-25(18)28-15-20)9-10-22-21-7-3-4-8-23(21)32(26(22)34)16-24(33)29-17-27(35)11-5-12-27/h3-4,7-8,13-15,19,22,35H,2,5-6,9-12,16-17H2,1H3,(H,29,33)(H,28,30,31).
What are the key properties of N-[(1-hydroxycyclobutyl)methyl]-2-[2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)hexyl]-3H-indol-1-yl]acetamide?
N-[(1-hydroxycyclobutyl)methyl]-2-[2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)hexyl]-3H-indol-1-yl]acetamide has a molecular weight of 491.59 g/mol, XLogP of 3.45, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycyclobutyl)methyl]-2-[2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)hexyl]-3H-indol-1-yl]acetamide is sourced from PubChem (CID 176975064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).