N-[3-[3-[amino(cyclopropanecarbonyl)amino]isoquinolin-7-yl]-4-methylphenyl]-4-methylmorpholine-2-carboxamide

C26H29N5O3 — CID 129169937

IUPACN-[3-[3-[amino(cyclopropanecarbonyl)amino]isoquinolin-7-yl]-4-methylphenyl]-4-methylmorpholine-2-carboxamide
SMILESCc1ccc(NC(=O)C2CN(C)CCO2)cc1-c1ccc2cc(N(N)C(=O)C3CC3)ncc2c1
InChIInChI=1S/C26H29N5O3/c1-16-3-8-21(29-25(32)23-15-30(2)9-10-34-23)13-22(16)19-7-6-18-12-24(28-14-20(18)11-19)31(27)26(33)17-4-5-17/h3,6-8,11-14,17,23H,4-5,9-10,15,27H2,1-2H3,(H,29,32)
InChIKeyMSAHAIKUSUGRFP-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.10
Rot. Bonds5

About N-[3-[3-[amino(cyclopropanecarbonyl)amino]isoquinolin-7-yl]-4-methylphenyl]-4-methylmorpholine-2-carboxamide

N-[3-[3-[amino(cyclopropanecarbonyl)amino]isoquinolin-7-yl]-4-methylphenyl]-4-methylmorpholine-2-carboxamide (PubChem CID 129169937) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[3-[3-[amino(cyclopropanecarbonyl)amino]isoquinolin-7-yl]-4-methylphenyl]-4-methylmorpholine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[amino(cyclopropanecarbonyl)amino]isoquinolin-7-yl]-4-methylphenyl]-4-methylmorpholine-2-carboxamide
PubChem CID129169937
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC NameN-[3-[3-[amino(cyclopropanecarbonyl)amino]isoquinolin-7-yl]-4-methylphenyl]-4-methylmorpholine-2-carboxamide
SMILESCc1ccc(NC(=O)C2CN(C)CCO2)cc1-c1ccc2cc(N(N)C(=O)C3CC3)ncc2c1
InChIInChI=1S/C26H29N5O3/c1-16-3-8-21(29-25(32)23-15-30(2)9-10-34-23)13-22(16)19-7-6-18-12-24(28-14-20(18)11-19)31(27)26(33)17-4-5-17/h3,6-8,11-14,17,23H,4-5,9-10,15,27H2,1-2H3,(H,29,32)
InChIKeyMSAHAIKUSUGRFP-UHFFFAOYSA-N
XLogP3.10
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[amino(cyclopropanecarbonyl)amino]isoquinolin-7-yl]-4-methylphenyl]-4-methylmorpholine-2-carboxamide?
The IUPAC name of N-[3-[3-[amino(cyclopropanecarbonyl)amino]isoquinolin-7-yl]-4-methylphenyl]-4-methylmorpholine-2-carboxamide (CID 129169937) is N-[3-[3-[amino(cyclopropanecarbonyl)amino]isoquinolin-7-yl]-4-methylphenyl]-4-methylmorpholine-2-carboxamide.
What is the SMILES notation for N-[3-[3-[amino(cyclopropanecarbonyl)amino]isoquinolin-7-yl]-4-methylphenyl]-4-methylmorpholine-2-carboxamide?
The canonical SMILES for N-[3-[3-[amino(cyclopropanecarbonyl)amino]isoquinolin-7-yl]-4-methylphenyl]-4-methylmorpholine-2-carboxamide is Cc1ccc(NC(=O)C2CN(C)CCO2)cc1-c1ccc2cc(N(N)C(=O)C3CC3)ncc2c1.
What is the InChIKey of N-[3-[3-[amino(cyclopropanecarbonyl)amino]isoquinolin-7-yl]-4-methylphenyl]-4-methylmorpholine-2-carboxamide?
The InChIKey is MSAHAIKUSUGRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-16-3-8-21(29-25(32)23-15-30(2)9-10-34-23)13-22(16)19-7-6-18-12-24(28-14-20(18)11-19)31(27)26(33)17-4-5-17/h3,6-8,11-14,17,23H,4-5,9-10,15,27H2,1-2H3,(H,29,32).
What are the key properties of N-[3-[3-[amino(cyclopropanecarbonyl)amino]isoquinolin-7-yl]-4-methylphenyl]-4-methylmorpholine-2-carboxamide?
N-[3-[3-[amino(cyclopropanecarbonyl)amino]isoquinolin-7-yl]-4-methylphenyl]-4-methylmorpholine-2-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[amino(cyclopropanecarbonyl)amino]isoquinolin-7-yl]-4-methylphenyl]-4-methylmorpholine-2-carboxamide is sourced from PubChem (CID 129169937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).