N-[4-[(1-amino-2-methoxyethyl)carbamoyl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide

C26H35N5O5 — CID 163937992

IUPACN-[4-[(1-amino-2-methoxyethyl)carbamoyl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCOCC(N)NC(=O)c1ccc(NC(=O)C2CCc3cc(OC)cc(N4CCN(C)CC4)c3O2)cc1
InChIInChI=1S/C26H35N5O5/c1-30-10-12-31(13-11-30)21-15-20(35-3)14-18-6-9-22(36-24(18)21)26(33)28-19-7-4-17(5-8-19)25(32)29-23(27)16-34-2/h4-5,7-8,14-15,22-23H,6,9-13,16,27H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyROMBCGLHGQHEEW-UHFFFAOYSA-N
MW497.60 g/mol
LogP1.44
Rot. Bonds8

About N-[4-[(1-amino-2-methoxyethyl)carbamoyl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide

N-[4-[(1-amino-2-methoxyethyl)carbamoyl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 163937992) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[4-[(1-amino-2-methoxyethyl)carbamoyl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1-amino-2-methoxyethyl)carbamoyl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID163937992
Molecular FormulaC26H35N5O5
Molecular Weight497.60 g/mol
Exact Mass497.26
IUPAC NameN-[4-[(1-amino-2-methoxyethyl)carbamoyl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCOCC(N)NC(=O)c1ccc(NC(=O)C2CCc3cc(OC)cc(N4CCN(C)CC4)c3O2)cc1
InChIInChI=1S/C26H35N5O5/c1-30-10-12-31(13-11-30)21-15-20(35-3)14-18-6-9-22(36-24(18)21)26(33)28-19-7-4-17(5-8-19)25(32)29-23(27)16-34-2/h4-5,7-8,14-15,22-23H,6,9-13,16,27H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyROMBCGLHGQHEEW-UHFFFAOYSA-N
XLogP1.44
TPSA118.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-methoxy-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 25067561
N-[4-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 91461379
6-methyl-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 143452423
6-(1-hydroxyethyl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 71193510
6-fluoro-N-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 91390103
6-(1-hydroxyethyl)-8-(4-methylpiperazin-1-yl)-N-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 71193263
methyl 6-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylate
CID 143452425
8-(4-ethylpiperazin-1-yl)-6-(1-hydroxyethyl)-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 71192334
6-hydroxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 143452452
N-(3,5-dimethoxyphenyl)-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide
CID 44515635
6-(1-hydroxyethyl)-N-(4-morpholin-4-ylphenyl)-8-[4-(2,2,2-tricyanoethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 89357090
4-(cyclopropanecarbonylamino)-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 55359299

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-amino-2-methoxyethyl)carbamoyl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of N-[4-[(1-amino-2-methoxyethyl)carbamoyl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide (CID 163937992) is N-[4-[(1-amino-2-methoxyethyl)carbamoyl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for N-[4-[(1-amino-2-methoxyethyl)carbamoyl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for N-[4-[(1-amino-2-methoxyethyl)carbamoyl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide is COCC(N)NC(=O)c1ccc(NC(=O)C2CCc3cc(OC)cc(N4CCN(C)CC4)c3O2)cc1.
What is the InChIKey of N-[4-[(1-amino-2-methoxyethyl)carbamoyl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is ROMBCGLHGQHEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O5/c1-30-10-12-31(13-11-30)21-15-20(35-3)14-18-6-9-22(36-24(18)21)26(33)28-19-7-4-17(5-8-19)25(32)29-23(27)16-34-2/h4-5,7-8,14-15,22-23H,6,9-13,16,27H2,1-3H3,(H,28,33)(H,29,32).
What are the key properties of N-[4-[(1-amino-2-methoxyethyl)carbamoyl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide?
N-[4-[(1-amino-2-methoxyethyl)carbamoyl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-amino-2-methoxyethyl)carbamoyl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 163937992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).