1-[(4-aminoquinazolin-7-yl)methyl]-4-(3-chloro-1H-indole-6-carbonyl)piperazine-2-carbaldehyde

C23H21ClN6O2 — CID 174447527

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-(3-chloro-1H-indole-6-carbonyl)piperazine-2-carbaldehyde
SMILESNc1ncnc2cc(CN3CCN(C(=O)c4ccc5c(Cl)c[nH]c5c4)CC3C=O)ccc12
InChIInChI=1S/C23H21ClN6O2/c24-19-9-26-21-8-15(2-4-17(19)21)23(32)30-6-5-29(16(11-30)12-31)10-14-1-3-18-20(7-14)27-13-28-22(18)25/h1-4,7-9,12-13,16,26H,5-6,10-11H2,(H2,25,27,28)
InChIKeyLRDAQBSGURLWFT-UHFFFAOYSA-N
MW448.91 g/mol
LogP2.87
Rot. Bonds4

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-(3-chloro-1H-indole-6-carbonyl)piperazine-2-carbaldehyde

1-[(4-aminoquinazolin-7-yl)methyl]-4-(3-chloro-1H-indole-6-carbonyl)piperazine-2-carbaldehyde (PubChem CID 174447527) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-(3-chloro-1H-indole-6-carbonyl)piperazine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-(3-chloro-1H-indole-6-carbonyl)piperazine-2-carbaldehyde
PubChem CID174447527
Molecular FormulaC23H21ClN6O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-(3-chloro-1H-indole-6-carbonyl)piperazine-2-carbaldehyde
SMILESNc1ncnc2cc(CN3CCN(C(=O)c4ccc5c(Cl)c[nH]c5c4)CC3C=O)ccc12
InChIInChI=1S/C23H21ClN6O2/c24-19-9-26-21-8-15(2-4-17(19)21)23(32)30-6-5-29(16(11-30)12-31)10-14-1-3-18-20(7-14)27-13-28-22(18)25/h1-4,7-9,12-13,16,26H,5-6,10-11H2,(H2,25,27,28)
InChIKeyLRDAQBSGURLWFT-UHFFFAOYSA-N
XLogP2.87
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-(3-chloro-1H-indole-6-carbonyl)piperazine-2-carbaldehyde?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-(3-chloro-1H-indole-6-carbonyl)piperazine-2-carbaldehyde (CID 174447527) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-(3-chloro-1H-indole-6-carbonyl)piperazine-2-carbaldehyde.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-(3-chloro-1H-indole-6-carbonyl)piperazine-2-carbaldehyde?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-(3-chloro-1H-indole-6-carbonyl)piperazine-2-carbaldehyde is Nc1ncnc2cc(CN3CCN(C(=O)c4ccc5c(Cl)c[nH]c5c4)CC3C=O)ccc12.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-(3-chloro-1H-indole-6-carbonyl)piperazine-2-carbaldehyde?
The InChIKey is LRDAQBSGURLWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c24-19-9-26-21-8-15(2-4-17(19)21)23(32)30-6-5-29(16(11-30)12-31)10-14-1-3-18-20(7-14)27-13-28-22(18)25/h1-4,7-9,12-13,16,26H,5-6,10-11H2,(H2,25,27,28).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-(3-chloro-1H-indole-6-carbonyl)piperazine-2-carbaldehyde?
1-[(4-aminoquinazolin-7-yl)methyl]-4-(3-chloro-1H-indole-6-carbonyl)piperazine-2-carbaldehyde has a molecular weight of 448.91 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-(3-chloro-1H-indole-6-carbonyl)piperazine-2-carbaldehyde is sourced from PubChem (CID 174447527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).