N-[2-[(2R)-1,2,3,4-tetrahydroquinolin-2-yl]ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide

C20H26N4O — CID 164631185

IUPACN-[2-[(2R)-1,2,3,4-tetrahydroquinolin-2-yl]ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide
SMILESO=C(NCC[C@H]1CCc2ccccc2N1)c1cnc2n1CCCCC2
InChIInChI=1S/C20H26N4O/c25-20(18-14-22-19-8-2-1-5-13-24(18)19)21-12-11-16-10-9-15-6-3-4-7-17(15)23-16/h3-4,6-7,14,16,23H,1-2,5,8-13H2,(H,21,25)/t16-/m1/s1
InChIKeyMSHPZGYRYWLKFQ-MRXNPFEDSA-N
MW338.45 g/mol
LogP3.16
Rot. Bonds4

About N-[2-[(2R)-1,2,3,4-tetrahydroquinolin-2-yl]ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide

N-[2-[(2R)-1,2,3,4-tetrahydroquinolin-2-yl]ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide (PubChem CID 164631185) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[2-[(2R)-1,2,3,4-tetrahydroquinolin-2-yl]ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2R)-1,2,3,4-tetrahydroquinolin-2-yl]ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide
PubChem CID164631185
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC NameN-[2-[(2R)-1,2,3,4-tetrahydroquinolin-2-yl]ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide
SMILESO=C(NCC[C@H]1CCc2ccccc2N1)c1cnc2n1CCCCC2
InChIInChI=1S/C20H26N4O/c25-20(18-14-22-19-8-2-1-5-13-24(18)19)21-12-11-16-10-9-15-6-3-4-7-17(15)23-16/h3-4,6-7,14,16,23H,1-2,5,8-13H2,(H,21,25)/t16-/m1/s1
InChIKeyMSHPZGYRYWLKFQ-MRXNPFEDSA-N
XLogP3.16
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-1,2,3,4-tetrahydroquinolin-2-yl]ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide?
The IUPAC name of N-[2-[(2R)-1,2,3,4-tetrahydroquinolin-2-yl]ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide (CID 164631185) is N-[2-[(2R)-1,2,3,4-tetrahydroquinolin-2-yl]ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide.
What is the SMILES notation for N-[2-[(2R)-1,2,3,4-tetrahydroquinolin-2-yl]ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide?
The canonical SMILES for N-[2-[(2R)-1,2,3,4-tetrahydroquinolin-2-yl]ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide is O=C(NCC[C@H]1CCc2ccccc2N1)c1cnc2n1CCCCC2.
What is the InChIKey of N-[2-[(2R)-1,2,3,4-tetrahydroquinolin-2-yl]ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide?
The InChIKey is MSHPZGYRYWLKFQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26N4O/c25-20(18-14-22-19-8-2-1-5-13-24(18)19)21-12-11-16-10-9-15-6-3-4-7-17(15)23-16/h3-4,6-7,14,16,23H,1-2,5,8-13H2,(H,21,25)/t16-/m1/s1.
What are the key properties of N-[2-[(2R)-1,2,3,4-tetrahydroquinolin-2-yl]ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide?
N-[2-[(2R)-1,2,3,4-tetrahydroquinolin-2-yl]ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide has a molecular weight of 338.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-1,2,3,4-tetrahydroquinolin-2-yl]ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 164631185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).