4-[[1-acetyl-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbaldehyde

C27H37N7O2 — CID 139398223

IUPAC4-[[1-acetyl-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbaldehyde
SMILES[H]/N=C(\C1=C(NC2CCN(C=O)CC2)CCN(C(C)=O)C1)N1CCCc2cc(C3C=NN(C)C3)ccc21
InChIInChI=1S/C27H37N7O2/c1-19(36)33-13-9-25(30-23-7-11-32(18-35)12-8-23)24(17-33)27(28)34-10-3-4-21-14-20(5-6-26(21)34)22-15-29-31(2)16-22/h5-6,14-15,18,22-23,28,30H,3-4,7-13,16-17H2,1-2H3/b28-27+
InChIKeyDNMCRZLBTFDNKV-BYYHNAKLSA-N
MW491.64 g/mol
LogP2.15
Rot. Bonds5

About 4-[[1-acetyl-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbaldehyde

4-[[1-acetyl-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbaldehyde (PubChem CID 139398223) has the molecular formula C27H37N7O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 4-[[1-acetyl-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[[1-acetyl-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbaldehyde
PubChem CID139398223
Molecular FormulaC27H37N7O2
Molecular Weight491.64 g/mol
Exact Mass491.30
IUPAC Name4-[[1-acetyl-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbaldehyde
SMILES[H]/N=C(\C1=C(NC2CCN(C=O)CC2)CCN(C(C)=O)C1)N1CCCc2cc(C3C=NN(C)C3)ccc21
InChIInChI=1S/C27H37N7O2/c1-19(36)33-13-9-25(30-23-7-11-32(18-35)12-8-23)24(17-33)27(28)34-10-3-4-21-14-20(5-6-26(21)34)22-15-29-31(2)16-22/h5-6,14-15,18,22-23,28,30H,3-4,7-13,16-17H2,1-2H3/b28-27+
InChIKeyDNMCRZLBTFDNKV-BYYHNAKLSA-N
XLogP2.15
TPSA95.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-acetyl-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbaldehyde?
The IUPAC name of 4-[[1-acetyl-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbaldehyde (CID 139398223) is 4-[[1-acetyl-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[[1-acetyl-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[[1-acetyl-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbaldehyde is [H]/N=C(\C1=C(NC2CCN(C=O)CC2)CCN(C(C)=O)C1)N1CCCc2cc(C3C=NN(C)C3)ccc21.
What is the InChIKey of 4-[[1-acetyl-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbaldehyde?
The InChIKey is DNMCRZLBTFDNKV-BYYHNAKLSA-N. The full InChI is InChI=1S/C27H37N7O2/c1-19(36)33-13-9-25(30-23-7-11-32(18-35)12-8-23)24(17-33)27(28)34-10-3-4-21-14-20(5-6-26(21)34)22-15-29-31(2)16-22/h5-6,14-15,18,22-23,28,30H,3-4,7-13,16-17H2,1-2H3/b28-27+.
What are the key properties of 4-[[1-acetyl-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbaldehyde?
4-[[1-acetyl-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbaldehyde has a molecular weight of 491.64 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-acetyl-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbaldehyde is sourced from PubChem (CID 139398223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).