N-[3-[1-[(2R,3R)-2-formyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]triazol-4-yl]phenyl]-6,7-bis(2-methoxyethoxy)quinazoline-4-carboxamide

C34H35N7O6 — CID 175085532

IUPACN-[3-[1-[(2R,3R)-2-formyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]triazol-4-yl]phenyl]-6,7-bis(2-methoxyethoxy)quinazoline-4-carboxamide
SMILESCOCCOc1cc2ncnc(C(=O)Nc3cccc(-c4cn([C@@H]5CCc6ccccc6N[C@H]5C=O)nn4)c3)c2cc1OCCOC
InChIInChI=1S/C34H35N7O6/c1-44-12-14-46-31-17-25-27(18-32(31)47-15-13-45-2)35-21-36-33(25)34(43)37-24-8-5-7-23(16-24)28-19-41(40-39-28)30-11-10-22-6-3-4-9-26(22)38-29(30)20-42/h3-9,16-21,29-30,38H,10-15H2,1-2H3,(H,37,43)/t29-,30+/m0/s1
InChIKeyGILKFYQVDHMXPM-XZWHSSHBSA-N
MW637.70 g/mol
LogP4.36
Rot. Bonds13

About N-[3-[1-[(2R,3R)-2-formyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]triazol-4-yl]phenyl]-6,7-bis(2-methoxyethoxy)quinazoline-4-carboxamide

N-[3-[1-[(2R,3R)-2-formyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]triazol-4-yl]phenyl]-6,7-bis(2-methoxyethoxy)quinazoline-4-carboxamide (PubChem CID 175085532) has the molecular formula C34H35N7O6 and a molecular weight of 637.70 g/mol. Its IUPAC name is N-[3-[1-[(2R,3R)-2-formyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]triazol-4-yl]phenyl]-6,7-bis(2-methoxyethoxy)quinazoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[(2R,3R)-2-formyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]triazol-4-yl]phenyl]-6,7-bis(2-methoxyethoxy)quinazoline-4-carboxamide
PubChem CID175085532
Molecular FormulaC34H35N7O6
Molecular Weight637.70 g/mol
Exact Mass637.26
IUPAC NameN-[3-[1-[(2R,3R)-2-formyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]triazol-4-yl]phenyl]-6,7-bis(2-methoxyethoxy)quinazoline-4-carboxamide
SMILESCOCCOc1cc2ncnc(C(=O)Nc3cccc(-c4cn([C@@H]5CCc6ccccc6N[C@H]5C=O)nn4)c3)c2cc1OCCOC
InChIInChI=1S/C34H35N7O6/c1-44-12-14-46-31-17-25-27(18-32(31)47-15-13-45-2)35-21-36-33(25)34(43)37-24-8-5-7-23(16-24)28-19-41(40-39-28)30-11-10-22-6-3-4-9-26(22)38-29(30)20-42/h3-9,16-21,29-30,38H,10-15H2,1-2H3,(H,37,43)/t29-,30+/m0/s1
InChIKeyGILKFYQVDHMXPM-XZWHSSHBSA-N
XLogP4.36
TPSA151.61 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.70
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(2R,3R)-2-formyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]triazol-4-yl]phenyl]-6,7-bis(2-methoxyethoxy)quinazoline-4-carboxamide?
The IUPAC name of N-[3-[1-[(2R,3R)-2-formyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]triazol-4-yl]phenyl]-6,7-bis(2-methoxyethoxy)quinazoline-4-carboxamide (CID 175085532) is N-[3-[1-[(2R,3R)-2-formyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]triazol-4-yl]phenyl]-6,7-bis(2-methoxyethoxy)quinazoline-4-carboxamide.
What is the SMILES notation for N-[3-[1-[(2R,3R)-2-formyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]triazol-4-yl]phenyl]-6,7-bis(2-methoxyethoxy)quinazoline-4-carboxamide?
The canonical SMILES for N-[3-[1-[(2R,3R)-2-formyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]triazol-4-yl]phenyl]-6,7-bis(2-methoxyethoxy)quinazoline-4-carboxamide is COCCOc1cc2ncnc(C(=O)Nc3cccc(-c4cn([C@@H]5CCc6ccccc6N[C@H]5C=O)nn4)c3)c2cc1OCCOC.
What is the InChIKey of N-[3-[1-[(2R,3R)-2-formyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]triazol-4-yl]phenyl]-6,7-bis(2-methoxyethoxy)quinazoline-4-carboxamide?
The InChIKey is GILKFYQVDHMXPM-XZWHSSHBSA-N. The full InChI is InChI=1S/C34H35N7O6/c1-44-12-14-46-31-17-25-27(18-32(31)47-15-13-45-2)35-21-36-33(25)34(43)37-24-8-5-7-23(16-24)28-19-41(40-39-28)30-11-10-22-6-3-4-9-26(22)38-29(30)20-42/h3-9,16-21,29-30,38H,10-15H2,1-2H3,(H,37,43)/t29-,30+/m0/s1.
What are the key properties of N-[3-[1-[(2R,3R)-2-formyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]triazol-4-yl]phenyl]-6,7-bis(2-methoxyethoxy)quinazoline-4-carboxamide?
N-[3-[1-[(2R,3R)-2-formyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]triazol-4-yl]phenyl]-6,7-bis(2-methoxyethoxy)quinazoline-4-carboxamide has a molecular weight of 637.70 g/mol, XLogP of 4.36, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(2R,3R)-2-formyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]triazol-4-yl]phenyl]-6,7-bis(2-methoxyethoxy)quinazoline-4-carboxamide is sourced from PubChem (CID 175085532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).