1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride

C14H18ClN5O — CID 118270448

IUPAC1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc2n[nH]nc2c1)N1CCC2CNCC2C1
InChIInChI=1S/C14H17N5O.ClH/c20-14(9-1-2-12-13(5-9)17-18-16-12)19-4-3-10-6-15-7-11(10)8-19;/h1-2,5,10-11,15H,3-4,6-8H2,(H,16,17,18);1H
InChIKeySQHLRLMBIDBTSD-UHFFFAOYSA-N
MW307.79 g/mol
LogP1.06
Rot. Bonds1

About 1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride

1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride (PubChem CID 118270448) has the molecular formula C14H18ClN5O and a molecular weight of 307.79 g/mol. Its IUPAC name is 1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride.

Molecular Properties

Compound Name1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride
PubChem CID118270448
Molecular FormulaC14H18ClN5O
Molecular Weight307.79 g/mol
Exact Mass307.12
IUPAC Name1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc2n[nH]nc2c1)N1CCC2CNCC2C1
InChIInChI=1S/C14H17N5O.ClH/c20-14(9-1-2-12-13(5-9)17-18-16-12)19-4-3-10-6-15-7-11(10)8-19;/h1-2,5,10-11,15H,3-4,6-8H2,(H,16,17,18);1H
InChIKeySQHLRLMBIDBTSD-UHFFFAOYSA-N
XLogP1.06
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470
2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371858
1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one
CID 123712314
(E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one
CID 118270496
(E)-1-[6-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 139458709
(E)-1-[2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 139458466
[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-[4-(1H-pyrazol-4-yl)phenyl]methanone
CID 166278548
4-[[1-(2H-benzotriazole-5-carbonyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylic acid
CID 123915224
1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanone
CID 66600834
2H-benzotriazol-5-yl-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 125001721
(4aS,8aR)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885242
2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
CID 72925092

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride?
The IUPAC name of 1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride (CID 118270448) is 1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride.
What is the SMILES notation for 1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride?
The canonical SMILES for 1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride is Cl.O=C(c1ccc2n[nH]nc2c1)N1CCC2CNCC2C1.
What is the InChIKey of 1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride?
The InChIKey is SQHLRLMBIDBTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O.ClH/c20-14(9-1-2-12-13(5-9)17-18-16-12)19-4-3-10-6-15-7-11(10)8-19;/h1-2,5,10-11,15H,3-4,6-8H2,(H,16,17,18);1H.
What are the key properties of 1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride?
1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride has a molecular weight of 307.79 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride is sourced from PubChem (CID 118270448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).