1-(2-amino-2-cyclohexylacetyl)-N-[(1-aminoisoquinolin-6-yl)methyl]azetidine-2-carboxamide;dihydrochloride

C22H31Cl2N5O2 — CID 175133761

IUPAC1-(2-amino-2-cyclohexylacetyl)-N-[(1-aminoisoquinolin-6-yl)methyl]azetidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.Nc1nccc2cc(CNC(=O)C3CCN3C(=O)C(N)C3CCCCC3)ccc12
InChIInChI=1S/C22H29N5O2.2ClH/c23-19(15-4-2-1-3-5-15)22(29)27-11-9-18(27)21(28)26-13-14-6-7-17-16(12-14)8-10-25-20(17)24;;/h6-8,10,12,15,18-19H,1-5,9,11,13,23H2,(H2,24,25)(H,26,28);2*1H
InChIKeyNFDKTQBSUJLQTD-UHFFFAOYSA-N
MW468.43 g/mol
LogP2.79
Rot. Bonds5

About 1-(2-amino-2-cyclohexylacetyl)-N-[(1-aminoisoquinolin-6-yl)methyl]azetidine-2-carboxamide;dihydrochloride

1-(2-amino-2-cyclohexylacetyl)-N-[(1-aminoisoquinolin-6-yl)methyl]azetidine-2-carboxamide;dihydrochloride (PubChem CID 175133761) has the molecular formula C22H31Cl2N5O2 and a molecular weight of 468.43 g/mol. Its IUPAC name is 1-(2-amino-2-cyclohexylacetyl)-N-[(1-aminoisoquinolin-6-yl)methyl]azetidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-(2-amino-2-cyclohexylacetyl)-N-[(1-aminoisoquinolin-6-yl)methyl]azetidine-2-carboxamide;dihydrochloride
PubChem CID175133761
Molecular FormulaC22H31Cl2N5O2
Molecular Weight468.43 g/mol
Exact Mass467.19
IUPAC Name1-(2-amino-2-cyclohexylacetyl)-N-[(1-aminoisoquinolin-6-yl)methyl]azetidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.Nc1nccc2cc(CNC(=O)C3CCN3C(=O)C(N)C3CCCCC3)ccc12
InChIInChI=1S/C22H29N5O2.2ClH/c23-19(15-4-2-1-3-5-15)22(29)27-11-9-18(27)21(28)26-13-14-6-7-17-16(12-14)8-10-25-20(17)24;;/h6-8,10,12,15,18-19H,1-5,9,11,13,23H2,(H2,24,25)(H,26,28);2*1H
InChIKeyNFDKTQBSUJLQTD-UHFFFAOYSA-N
XLogP2.79
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-cyclohexylacetyl)-N-[(1-aminoisoquinolin-6-yl)methyl]azetidine-2-carboxamide;dihydrochloride?
The IUPAC name of 1-(2-amino-2-cyclohexylacetyl)-N-[(1-aminoisoquinolin-6-yl)methyl]azetidine-2-carboxamide;dihydrochloride (CID 175133761) is 1-(2-amino-2-cyclohexylacetyl)-N-[(1-aminoisoquinolin-6-yl)methyl]azetidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for 1-(2-amino-2-cyclohexylacetyl)-N-[(1-aminoisoquinolin-6-yl)methyl]azetidine-2-carboxamide;dihydrochloride?
The canonical SMILES for 1-(2-amino-2-cyclohexylacetyl)-N-[(1-aminoisoquinolin-6-yl)methyl]azetidine-2-carboxamide;dihydrochloride is Cl.Cl.Nc1nccc2cc(CNC(=O)C3CCN3C(=O)C(N)C3CCCCC3)ccc12.
What is the InChIKey of 1-(2-amino-2-cyclohexylacetyl)-N-[(1-aminoisoquinolin-6-yl)methyl]azetidine-2-carboxamide;dihydrochloride?
The InChIKey is NFDKTQBSUJLQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2.2ClH/c23-19(15-4-2-1-3-5-15)22(29)27-11-9-18(27)21(28)26-13-14-6-7-17-16(12-14)8-10-25-20(17)24;;/h6-8,10,12,15,18-19H,1-5,9,11,13,23H2,(H2,24,25)(H,26,28);2*1H.
What are the key properties of 1-(2-amino-2-cyclohexylacetyl)-N-[(1-aminoisoquinolin-6-yl)methyl]azetidine-2-carboxamide;dihydrochloride?
1-(2-amino-2-cyclohexylacetyl)-N-[(1-aminoisoquinolin-6-yl)methyl]azetidine-2-carboxamide;dihydrochloride has a molecular weight of 468.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-cyclohexylacetyl)-N-[(1-aminoisoquinolin-6-yl)methyl]azetidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 175133761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).