5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide

C26H23N5O3 — CID 142333441

IUPAC5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1=C2NC2Nc2ccc(-c3cncc(CN4CCC4)c3)cc21
InChIInChI=1S/C26H23N5O3/c32-26(28-18-3-5-21-22(10-18)34-14-33-21)23-19-9-16(2-4-20(19)29-25-24(23)30-25)17-8-15(11-27-12-17)13-31-6-1-7-31/h2-5,8-12,25,29-30H,1,6-7,13-14H2,(H,28,32)
InChIKeyUKQGXMQDYRDNIB-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.39
Rot. Bonds5

About 5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide

5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide (PubChem CID 142333441) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is 5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide.

Molecular Properties

Compound Name5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide
PubChem CID142333441
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1=C2NC2Nc2ccc(-c3cncc(CN4CCC4)c3)cc21
InChIInChI=1S/C26H23N5O3/c32-26(28-18-3-5-21-22(10-18)34-14-33-21)23-19-9-16(2-4-20(19)29-25-24(23)30-25)17-8-15(11-27-12-17)13-31-6-1-7-31/h2-5,8-12,25,29-30H,1,6-7,13-14H2,(H,28,32)
InChIKeyUKQGXMQDYRDNIB-UHFFFAOYSA-N
XLogP3.39
TPSA97.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89451050
N-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 42930384
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19513308
N-(6-oxo-1H-pyridin-3-yl)-7-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide
CID 134460540
6-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-ethyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1,2-dihydroquinoline-4-carboxamide
CID 123154269
3-ethyl-6-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1,2-dihydroquinoline-4-carboxamide
CID 123750176
5-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-pyridin-4-yl-1H-indazole-3-carboxamide
CID 89450524
5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89450822
N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide
CID 44527529
(3S)-6-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-3-methyl-3H-isoindole-1-carboxamide
CID 142333242
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide
CID 171704634

Frequently Asked Questions

What is the IUPAC name of 5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide?
The IUPAC name of 5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide (CID 142333441) is 5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide.
What is the SMILES notation for 5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide?
The canonical SMILES for 5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1=C2NC2Nc2ccc(-c3cncc(CN4CCC4)c3)cc21.
What is the InChIKey of 5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide?
The InChIKey is UKQGXMQDYRDNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c32-26(28-18-3-5-21-22(10-18)34-14-33-21)23-19-9-16(2-4-20(19)29-25-24(23)30-25)17-8-15(11-27-12-17)13-31-6-1-7-31/h2-5,8-12,25,29-30H,1,6-7,13-14H2,(H,28,32).
What are the key properties of 5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide?
5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide is sourced from PubChem (CID 142333441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).