N-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide

C23H30N4O4 — CID 42857915

IUPACN-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)C(O)CN1CCCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cn2)CC1
InChIInChI=1S/C23H30N4O4/c1-16(2)19(28)14-26-8-3-9-27(11-10-26)22-7-5-18(13-24-22)25-23(29)17-4-6-20-21(12-17)31-15-30-20/h4-7,12-13,16,19,28H,3,8-11,14-15H2,1-2H3,(H,25,29)
InChIKeyDEFDJOYSRFBDGM-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.59
Rot. Bonds6

About N-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide

N-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42857915) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42857915
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC NameN-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)C(O)CN1CCCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cn2)CC1
InChIInChI=1S/C23H30N4O4/c1-16(2)19(28)14-26-8-3-9-27(11-10-26)22-7-5-18(13-24-22)25-23(29)17-4-6-20-21(12-17)31-15-30-20/h4-7,12-13,16,19,28H,3,8-11,14-15H2,1-2H3,(H,25,29)
InChIKeyDEFDJOYSRFBDGM-UHFFFAOYSA-N
XLogP2.59
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]furan-2-carboxamide
CID 46054113
N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 42857625
N-[6-(4-benzoylpiperazin-1-yl)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 42850096
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea
CID 113014280
2-fluoro-N-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 42857888
N-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 84581832
4-tert-butyl-N-[6-[4-(2-hydroxy-3-methoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 42857854
1-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridinyl]-3-ethylurea
CID 42850139
6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-(4-methylphenyl)pyridine-3-carboxamide
CID 133486045
3-oxo-N-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-1,4-benzoxazine-7-carboxamide
CID 30269288
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 7593475
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090054

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide (CID 42857915) is N-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide is CC(C)C(O)CN1CCCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cn2)CC1.
What is the InChIKey of N-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DEFDJOYSRFBDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-16(2)19(28)14-26-8-3-9-27(11-10-26)22-7-5-18(13-24-22)25-23(29)17-4-6-20-21(12-17)31-15-30-20/h4-7,12-13,16,19,28H,3,8-11,14-15H2,1-2H3,(H,25,29).
What are the key properties of N-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
N-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42857915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).