N-[7-methoxy-8-[2-(4-oxohept-5-enoylamino)ethoxy]-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyridine-3-carboxamide

C26H28N6O5 — CID 137100727

IUPACN-[7-methoxy-8-[2-(4-oxohept-5-enoylamino)ethoxy]-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyridine-3-carboxamide
SMILESCC=CC(=O)CCC(=O)NCCOc1ccc2c3n(/c(=N/C(=O)c4cccnc4)nc2c1OC)CCN3
InChIInChI=1S/C26H28N6O5/c1-3-5-18(33)7-10-21(34)28-13-15-37-20-9-8-19-22(23(20)36-2)30-26(32-14-12-29-24(19)32)31-25(35)17-6-4-11-27-16-17/h3-6,8-9,11,16,29H,7,10,12-15H2,1-2H3,(H,28,34)/b5-3?,31-26+
InChIKeyVXQKVYBWUCXZOG-BACVNTETSA-N
MW504.55 g/mol
LogP2.03
Rot. Bonds10

About N-[7-methoxy-8-[2-(4-oxohept-5-enoylamino)ethoxy]-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyridine-3-carboxamide

N-[7-methoxy-8-[2-(4-oxohept-5-enoylamino)ethoxy]-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyridine-3-carboxamide (PubChem CID 137100727) has the molecular formula C26H28N6O5 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-[7-methoxy-8-[2-(4-oxohept-5-enoylamino)ethoxy]-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[7-methoxy-8-[2-(4-oxohept-5-enoylamino)ethoxy]-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyridine-3-carboxamide
PubChem CID137100727
Molecular FormulaC26H28N6O5
Molecular Weight504.55 g/mol
Exact Mass504.21
IUPAC NameN-[7-methoxy-8-[2-(4-oxohept-5-enoylamino)ethoxy]-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyridine-3-carboxamide
SMILESCC=CC(=O)CCC(=O)NCCOc1ccc2c3n(/c(=N/C(=O)c4cccnc4)nc2c1OC)CCN3
InChIInChI=1S/C26H28N6O5/c1-3-5-18(33)7-10-21(34)28-13-15-37-20-9-8-19-22(23(20)36-2)30-26(32-14-12-29-24(19)32)31-25(35)17-6-4-11-27-16-17/h3-6,8-9,11,16,29H,7,10,12-15H2,1-2H3,(H,28,34)/b5-3?,31-26+
InChIKeyVXQKVYBWUCXZOG-BACVNTETSA-N
XLogP2.03
TPSA136.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-methoxy-8-[2-(4-oxohept-5-enoylamino)ethoxy]-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyridine-3-carboxamide?
The IUPAC name of N-[7-methoxy-8-[2-(4-oxohept-5-enoylamino)ethoxy]-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyridine-3-carboxamide (CID 137100727) is N-[7-methoxy-8-[2-(4-oxohept-5-enoylamino)ethoxy]-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyridine-3-carboxamide.
What is the SMILES notation for N-[7-methoxy-8-[2-(4-oxohept-5-enoylamino)ethoxy]-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyridine-3-carboxamide?
The canonical SMILES for N-[7-methoxy-8-[2-(4-oxohept-5-enoylamino)ethoxy]-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyridine-3-carboxamide is CC=CC(=O)CCC(=O)NCCOc1ccc2c3n(/c(=N/C(=O)c4cccnc4)nc2c1OC)CCN3.
What is the InChIKey of N-[7-methoxy-8-[2-(4-oxohept-5-enoylamino)ethoxy]-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyridine-3-carboxamide?
The InChIKey is VXQKVYBWUCXZOG-BACVNTETSA-N. The full InChI is InChI=1S/C26H28N6O5/c1-3-5-18(33)7-10-21(34)28-13-15-37-20-9-8-19-22(23(20)36-2)30-26(32-14-12-29-24(19)32)31-25(35)17-6-4-11-27-16-17/h3-6,8-9,11,16,29H,7,10,12-15H2,1-2H3,(H,28,34)/b5-3?,31-26+.
What are the key properties of N-[7-methoxy-8-[2-(4-oxohept-5-enoylamino)ethoxy]-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyridine-3-carboxamide?
N-[7-methoxy-8-[2-(4-oxohept-5-enoylamino)ethoxy]-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyridine-3-carboxamide has a molecular weight of 504.55 g/mol, XLogP of 2.03, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-methoxy-8-[2-(4-oxohept-5-enoylamino)ethoxy]-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyridine-3-carboxamide is sourced from PubChem (CID 137100727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).