3-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl]-6-isopropyl-2-pyridinol

C17H25N3O2 — CID 145937013

IUPAC3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
SMILESCC(C)C1=CC=C(C(=O)N1)C(=O)N2CCCN3CCC[C@H]3C2
InChIInChI=1S/C17H25N3O2/c1-12(2)15-7-6-14(16(21)18-15)17(22)20-10-4-9-19-8-3-5-13(19)11-20/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyGKSCHZZZKIRRCS-ZDUSSCGKSA-N
MW303.40 g/mol
LogP1.70
Rot. Bonds2

About 3-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl]-6-isopropyl-2-pyridinol

3-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl]-6-isopropyl-2-pyridinol (PubChem CID 145937013) has the molecular formula C17H25N3O2 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-propan-2-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl]-6-isopropyl-2-pyridinol
PubChem CID145937013
Molecular FormulaC17H25N3O2
Molecular Weight303.40 g/mol
Exact Mass303.19
IUPAC Name3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
SMILESCC(C)C1=CC=C(C(=O)N1)C(=O)N2CCCN3CCC[C@H]3C2
InChIInChI=1S/C17H25N3O2/c1-12(2)15-7-6-14(16(21)18-15)17(22)20-10-4-9-19-8-3-5-13(19)11-20/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyGKSCHZZZKIRRCS-ZDUSSCGKSA-N
XLogP1.70
TPSA52.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity536

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl]-6-isopropyl-2-pyridinol?
The IUPAC name of 3-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl]-6-isopropyl-2-pyridinol (CID 145937013) is 3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-propan-2-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl]-6-isopropyl-2-pyridinol?
The canonical SMILES for 3-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl]-6-isopropyl-2-pyridinol is CC(C)C1=CC=C(C(=O)N1)C(=O)N2CCCN3CCC[C@H]3C2.
What is the InChIKey of 3-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl]-6-isopropyl-2-pyridinol?
The InChIKey is GKSCHZZZKIRRCS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-12(2)15-7-6-14(16(21)18-15)17(22)20-10-4-9-19-8-3-5-13(19)11-20/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,18,21)/t13-/m0/s1.
What are the key properties of 3-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl]-6-isopropyl-2-pyridinol?
3-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl]-6-isopropyl-2-pyridinol has a molecular weight of 303.40 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl]-6-isopropyl-2-pyridinol is sourced from PubChem (CID 145937013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).