(4-amino-1-propylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone

C16H26N4O — CID 63149723

IUPAC(4-amino-1-propylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
SMILESCCCn1cc(N)cc1C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C16H26N4O/c1-2-6-19-11-13(17)10-15(19)16(21)20-9-4-8-18-7-3-5-14(18)12-20/h10-11,14H,2-9,12,17H2,1H3
InChIKeyLBHQJKZRBFLVJX-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.79
Rot. Bonds3

About (4-amino-1-propylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone

(4-amino-1-propylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone (PubChem CID 63149723) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is (4-amino-1-propylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone.

Molecular Properties

Compound Name(4-amino-1-propylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
PubChem CID63149723
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name(4-amino-1-propylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
SMILESCCCn1cc(N)cc1C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C16H26N4O/c1-2-6-19-11-13(17)10-15(19)16(21)20-9-4-8-18-7-3-5-14(18)12-20/h10-11,14H,2-9,12,17H2,1H3
InChIKeyLBHQJKZRBFLVJX-UHFFFAOYSA-N
XLogP1.79
TPSA54.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-amino-1-propylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone with MolForge

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Related Compounds

(4-amino-1-propylpyrrol-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211714
(4-amino-1-methylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63150471
(4-amino-1-propylpyrrol-2-yl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107209719
1-(4-amino-1-propylpyrrole-2-carbonyl)-N-methylpiperidine-3-carboxamide
CID 103194095
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-1-methylpyrrol-2-yl)methanone
CID 61108285
(4-amino-1-propylpyrrol-2-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79187908
(4-amino-1-propylpyrrol-2-yl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 43644030
(4-amino-1-propylpyrrol-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81096346
(4-amino-1-propylpyrrol-2-yl)-(4-ethylpiperazin-1-yl)methanone
CID 43642162
(3-aminopiperidin-1-yl)-(4-bromo-1-propylpyrrol-2-yl)methanone
CID 61295504
(4-bromo-1-propylpyrrol-2-yl)-(3-hydroxypiperidin-1-yl)methanone
CID 43639912
(3-amino-4-methylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63150370

Frequently Asked Questions

What is the IUPAC name of (4-amino-1-propylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The IUPAC name of (4-amino-1-propylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone (CID 63149723) is (4-amino-1-propylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone.
What is the SMILES notation for (4-amino-1-propylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The canonical SMILES for (4-amino-1-propylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone is CCCn1cc(N)cc1C(=O)N1CCCN2CCCC2C1.
What is the InChIKey of (4-amino-1-propylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The InChIKey is LBHQJKZRBFLVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-2-6-19-11-13(17)10-15(19)16(21)20-9-4-8-18-7-3-5-14(18)12-20/h10-11,14H,2-9,12,17H2,1H3.
What are the key properties of (4-amino-1-propylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
(4-amino-1-propylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone has a molecular weight of 290.41 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-propylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone is sourced from PubChem (CID 63149723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).