2-[4-[2-oxo-3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)imidazolidin-1-yl]cyclohexyl]acetic acid;hydrochloride

C20H29ClN4O3 — CID 67721411

IUPAC2-[4-[2-oxo-3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)imidazolidin-1-yl]cyclohexyl]acetic acid;hydrochloride
SMILESCl.O=C(O)CC1CCC(N2CCN(c3ccc4c(n3)CCNCC4)C2=O)CC1
InChIInChI=1S/C20H28N4O3.ClH/c25-19(26)13-14-1-4-16(5-2-14)23-11-12-24(20(23)27)18-6-3-15-7-9-21-10-8-17(15)22-18;/h3,6,14,16,21H,1-2,4-5,7-13H2,(H,25,26);1H
InChIKeyPFNVJKQMLVWJKI-UHFFFAOYSA-N
MW408.93 g/mol
LogP2.47
Rot. Bonds4

About 2-[4-[2-oxo-3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)imidazolidin-1-yl]cyclohexyl]acetic acid;hydrochloride

2-[4-[2-oxo-3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)imidazolidin-1-yl]cyclohexyl]acetic acid;hydrochloride (PubChem CID 67721411) has the molecular formula C20H29ClN4O3 and a molecular weight of 408.93 g/mol. Its IUPAC name is 2-[4-[2-oxo-3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)imidazolidin-1-yl]cyclohexyl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-oxo-3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)imidazolidin-1-yl]cyclohexyl]acetic acid;hydrochloride
PubChem CID67721411
Molecular FormulaC20H29ClN4O3
Molecular Weight408.93 g/mol
Exact Mass408.19
IUPAC Name2-[4-[2-oxo-3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)imidazolidin-1-yl]cyclohexyl]acetic acid;hydrochloride
SMILESCl.O=C(O)CC1CCC(N2CCN(c3ccc4c(n3)CCNCC4)C2=O)CC1
InChIInChI=1S/C20H28N4O3.ClH/c25-19(26)13-14-1-4-16(5-2-14)23-11-12-24(20(23)27)18-6-3-15-7-9-21-10-8-17(15)22-18;/h3,6,14,16,21H,1-2,4-5,7-13H2,(H,25,26);1H
InChIKeyPFNVJKQMLVWJKI-UHFFFAOYSA-N
XLogP2.47
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-oxo-3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)imidazolidin-1-yl]cyclohexyl]acetic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-oxo-3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)imidazolidin-1-yl]cyclohexyl]acetic acid;hydrochloride?
The IUPAC name of 2-[4-[2-oxo-3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)imidazolidin-1-yl]cyclohexyl]acetic acid;hydrochloride (CID 67721411) is 2-[4-[2-oxo-3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)imidazolidin-1-yl]cyclohexyl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[4-[2-oxo-3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)imidazolidin-1-yl]cyclohexyl]acetic acid;hydrochloride?
The canonical SMILES for 2-[4-[2-oxo-3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)imidazolidin-1-yl]cyclohexyl]acetic acid;hydrochloride is Cl.O=C(O)CC1CCC(N2CCN(c3ccc4c(n3)CCNCC4)C2=O)CC1.
What is the InChIKey of 2-[4-[2-oxo-3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)imidazolidin-1-yl]cyclohexyl]acetic acid;hydrochloride?
The InChIKey is PFNVJKQMLVWJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.ClH/c25-19(26)13-14-1-4-16(5-2-14)23-11-12-24(20(23)27)18-6-3-15-7-9-21-10-8-17(15)22-18;/h3,6,14,16,21H,1-2,4-5,7-13H2,(H,25,26);1H.
What are the key properties of 2-[4-[2-oxo-3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)imidazolidin-1-yl]cyclohexyl]acetic acid;hydrochloride?
2-[4-[2-oxo-3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)imidazolidin-1-yl]cyclohexyl]acetic acid;hydrochloride has a molecular weight of 408.93 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-oxo-3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)imidazolidin-1-yl]cyclohexyl]acetic acid;hydrochloride is sourced from PubChem (CID 67721411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).