N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide

C25H26N4O2 — CID 135955248

IUPACN-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc2[nH]c3c(c2c1)CCCCC3
InChIInChI=1S/C25H26N4O2/c1-2-29(15-23-27-21-11-7-6-9-18(21)24(30)28-23)25(31)16-12-13-22-19(14-16)17-8-4-3-5-10-20(17)26-22/h6-7,9,11-14,26H,2-5,8,10,15H2,1H3,(H,27,28,30)
InChIKeyFMKODCQYICISHP-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.34
Rot. Bonds4

About N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide

N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide (PubChem CID 135955248) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide
PubChem CID135955248
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC NameN-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc2[nH]c3c(c2c1)CCCCC3
InChIInChI=1S/C25H26N4O2/c1-2-29(15-23-27-21-11-7-6-9-18(21)24(30)28-23)25(31)16-12-13-22-19(14-16)17-8-4-3-5-10-20(17)26-22/h6-7,9,11-14,26H,2-5,8,10,15H2,1H3,(H,27,28,30)
InChIKeyFMKODCQYICISHP-UHFFFAOYSA-N
XLogP4.34
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135821016
N-ethyl-4-(2-oxopyrrolidin-1-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135821098
3-ethoxy-N-ethyl-4-(2-methylpropoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135821138
N-ethyl-3-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135821232
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1H-indole-2-carboxamide
CID 135821179
4-(cyclopropylamino)-N-ethyl-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135821149
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 135667533
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 137296684
(2R)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-2-carboxamide
CID 137036977
1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-propan-2-ylurea
CID 135680669
N-ethyl-4,6-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1H-indole-2-carboxamide
CID 137287070
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-2-carboxamide
CID 137118075

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide?
The IUPAC name of N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide (CID 135955248) is N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide.
What is the SMILES notation for N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide?
The canonical SMILES for N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide is CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc2[nH]c3c(c2c1)CCCCC3.
What is the InChIKey of N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide?
The InChIKey is FMKODCQYICISHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-2-29(15-23-27-21-11-7-6-9-18(21)24(30)28-23)25(31)16-12-13-22-19(14-16)17-8-4-3-5-10-20(17)26-22/h6-7,9,11-14,26H,2-5,8,10,15H2,1H3,(H,27,28,30).
What are the key properties of N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide?
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide is sourced from PubChem (CID 135955248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).