N-[7-butoxy-4-(2,3-dihydroindol-1-yl)quinazolin-6-yl]-5-piperidin-1-ylpent-3-enamide

C30H37N5O2 — CID 141481239

IUPACN-[7-butoxy-4-(2,3-dihydroindol-1-yl)quinazolin-6-yl]-5-piperidin-1-ylpent-3-enamide
SMILESCCCCOc1cc2ncnc(N3CCc4ccccc43)c2cc1NC(=O)CC=CCN1CCCCC1
InChIInChI=1S/C30H37N5O2/c1-2-3-19-37-28-21-25-24(30(32-22-31-25)35-18-14-23-11-5-6-12-27(23)35)20-26(28)33-29(36)13-7-10-17-34-15-8-4-9-16-34/h5-7,10-12,20-22H,2-4,8-9,13-19H2,1H3,(H,33,36)
InChIKeyQRRASQVYRVDIMA-UHFFFAOYSA-N
MW499.66 g/mol
LogP5.87
Rot. Bonds10

About N-[7-butoxy-4-(2,3-dihydroindol-1-yl)quinazolin-6-yl]-5-piperidin-1-ylpent-3-enamide

N-[7-butoxy-4-(2,3-dihydroindol-1-yl)quinazolin-6-yl]-5-piperidin-1-ylpent-3-enamide (PubChem CID 141481239) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[7-butoxy-4-(2,3-dihydroindol-1-yl)quinazolin-6-yl]-5-piperidin-1-ylpent-3-enamide.

Molecular Properties

Compound NameN-[7-butoxy-4-(2,3-dihydroindol-1-yl)quinazolin-6-yl]-5-piperidin-1-ylpent-3-enamide
PubChem CID141481239
Molecular FormulaC30H37N5O2
Molecular Weight499.66 g/mol
Exact Mass499.29
IUPAC NameN-[7-butoxy-4-(2,3-dihydroindol-1-yl)quinazolin-6-yl]-5-piperidin-1-ylpent-3-enamide
SMILESCCCCOc1cc2ncnc(N3CCc4ccccc43)c2cc1NC(=O)CC=CCN1CCCCC1
InChIInChI=1S/C30H37N5O2/c1-2-3-19-37-28-21-25-24(30(32-22-31-25)35-18-14-23-11-5-6-12-27(23)35)20-26(28)33-29(36)13-7-10-17-34-15-8-4-9-16-34/h5-7,10-12,20-22H,2-4,8-9,13-19H2,1H3,(H,33,36)
InChIKeyQRRASQVYRVDIMA-UHFFFAOYSA-N
XLogP5.87
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-butoxy-4-(2,3-dihydroindol-1-yl)quinazolin-6-yl]-5-piperidin-1-ylpent-3-enamide?
The IUPAC name of N-[7-butoxy-4-(2,3-dihydroindol-1-yl)quinazolin-6-yl]-5-piperidin-1-ylpent-3-enamide (CID 141481239) is N-[7-butoxy-4-(2,3-dihydroindol-1-yl)quinazolin-6-yl]-5-piperidin-1-ylpent-3-enamide.
What is the SMILES notation for N-[7-butoxy-4-(2,3-dihydroindol-1-yl)quinazolin-6-yl]-5-piperidin-1-ylpent-3-enamide?
The canonical SMILES for N-[7-butoxy-4-(2,3-dihydroindol-1-yl)quinazolin-6-yl]-5-piperidin-1-ylpent-3-enamide is CCCCOc1cc2ncnc(N3CCc4ccccc43)c2cc1NC(=O)CC=CCN1CCCCC1.
What is the InChIKey of N-[7-butoxy-4-(2,3-dihydroindol-1-yl)quinazolin-6-yl]-5-piperidin-1-ylpent-3-enamide?
The InChIKey is QRRASQVYRVDIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2/c1-2-3-19-37-28-21-25-24(30(32-22-31-25)35-18-14-23-11-5-6-12-27(23)35)20-26(28)33-29(36)13-7-10-17-34-15-8-4-9-16-34/h5-7,10-12,20-22H,2-4,8-9,13-19H2,1H3,(H,33,36).
What are the key properties of N-[7-butoxy-4-(2,3-dihydroindol-1-yl)quinazolin-6-yl]-5-piperidin-1-ylpent-3-enamide?
N-[7-butoxy-4-(2,3-dihydroindol-1-yl)quinazolin-6-yl]-5-piperidin-1-ylpent-3-enamide has a molecular weight of 499.66 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-butoxy-4-(2,3-dihydroindol-1-yl)quinazolin-6-yl]-5-piperidin-1-ylpent-3-enamide is sourced from PubChem (CID 141481239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).