3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;hydrochloride

C20H27ClN4O2 — CID 120807790

IUPAC3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)C1.Cl
InChIInChI=1S/C20H26N4O2.ClH/c1-20(12-21)8-10-23(13-20)18(25)14-6-7-15-16(11-14)22-17-5-3-2-4-9-24(17)19(15)26;/h6-7,11H,2-5,8-10,12-13,21H2,1H3;1H
InChIKeyNCRVGCOOLUXGII-UHFFFAOYSA-N
MW390.92 g/mol
LogP2.36
Rot. Bonds2

About 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;hydrochloride

3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;hydrochloride (PubChem CID 120807790) has the molecular formula C20H27ClN4O2 and a molecular weight of 390.92 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;hydrochloride.

Molecular Properties

Compound Name3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;hydrochloride
PubChem CID120807790
Molecular FormulaC20H27ClN4O2
Molecular Weight390.92 g/mol
Exact Mass390.18
IUPAC Name3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)C1.Cl
InChIInChI=1S/C20H26N4O2.ClH/c1-20(12-21)8-10-23(13-20)18(25)14-6-7-15-16(11-14)22-17-5-3-2-4-9-24(17)19(15)26;/h6-7,11H,2-5,8-10,12-13,21H2,1H3;1H
InChIKeyNCRVGCOOLUXGII-UHFFFAOYSA-N
XLogP2.36
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;hydrochloride with MolForge

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Related Compounds

3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 2099778
3-(morpholine-4-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 40508071
(3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid
CID 120514015
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
CID 58574486
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 20888942
(2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644763
3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 4858668
3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
CID 38910261
ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate;hydrochloride
CID 13171282
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
N-[1-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 46443351
1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 120530412

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;hydrochloride?
The IUPAC name of 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;hydrochloride (CID 120807790) is 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;hydrochloride.
What is the SMILES notation for 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;hydrochloride?
The canonical SMILES for 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;hydrochloride is CC1(CN)CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)C1.Cl.
What is the InChIKey of 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;hydrochloride?
The InChIKey is NCRVGCOOLUXGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.ClH/c1-20(12-21)8-10-23(13-20)18(25)14-6-7-15-16(11-14)22-17-5-3-2-4-9-24(17)19(15)26;/h6-7,11H,2-5,8-10,12-13,21H2,1H3;1H.
What are the key properties of 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;hydrochloride?
3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;hydrochloride has a molecular weight of 390.92 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;hydrochloride is sourced from PubChem (CID 120807790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).