(4R)-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide

C20H26N4O2 — CID 124781326

IUPAC(4R)-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1CN(C2CCOCC2)Cc2cccn2C1
InChIInChI=1S/C20H26N4O2/c25-20(22-12-16-3-1-7-21-11-16)17-13-23-8-2-4-19(23)15-24(14-17)18-5-9-26-10-6-18/h1-4,7-8,11,17-18H,5-6,9-10,12-15H2,(H,22,25)/t17-/m0/s1
InChIKeyFFNAGIPAMYRGHD-KRWDZBQOSA-N
MW354.45 g/mol
LogP1.81
Rot. Bonds4

About (4R)-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide

(4R)-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide (PubChem CID 124781326) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (4R)-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide
PubChem CID124781326
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(4R)-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1CN(C2CCOCC2)Cc2cccn2C1
InChIInChI=1S/C20H26N4O2/c25-20(22-12-16-3-1-7-21-11-16)17-13-23-8-2-4-19(23)15-24(14-17)18-5-9-26-10-6-18/h1-4,7-8,11,17-18H,5-6,9-10,12-15H2,(H,22,25)/t17-/m0/s1
InChIKeyFFNAGIPAMYRGHD-KRWDZBQOSA-N
XLogP1.81
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155850746
(3S)-1-[1-(morpholine-4-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 96575804
(4S)-2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 124909546
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155844667
1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
2-[(7R)-5-cyclopentyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 124791578
1-[1-(1-propylpiperidin-4-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 28641556
2-[(2S,3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 97474317
N-[(3-ethoxyphenyl)methyl]-1-(oxan-4-yl)azetidine-3-carboxamide
CID 126826252
1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 26403658

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide?
The IUPAC name of (4R)-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide (CID 124781326) is (4R)-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide.
What is the SMILES notation for (4R)-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide?
The canonical SMILES for (4R)-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide is O=C(NCc1cccnc1)[C@@H]1CN(C2CCOCC2)Cc2cccn2C1.
What is the InChIKey of (4R)-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide?
The InChIKey is FFNAGIPAMYRGHD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N4O2/c25-20(22-12-16-3-1-7-21-11-16)17-13-23-8-2-4-19(23)15-24(14-17)18-5-9-26-10-6-18/h1-4,7-8,11,17-18H,5-6,9-10,12-15H2,(H,22,25)/t17-/m0/s1.
What are the key properties of (4R)-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide?
(4R)-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide is sourced from PubChem (CID 124781326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).