4-[2-[4-[[4-(3-phenylpropylamino)quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethylamino]quinolin-7-ol

C34H38N6O2 — CID 137304952

IUPAC4-[2-[4-[[4-(3-phenylpropylamino)quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethylamino]quinolin-7-ol
SMILESOc1ccc2c(NCCN3CCC(COc4ccc5c(NCCCc6ccccc6)ncnc5c4)CC3)ccnc2c1
InChIInChI=1S/C34H38N6O2/c41-27-8-10-29-31(12-16-35-32(29)21-27)36-17-20-40-18-13-26(14-19-40)23-42-28-9-11-30-33(22-28)38-24-39-34(30)37-15-4-7-25-5-2-1-3-6-25/h1-3,5-6,8-12,16,21-22,24,26,41H,4,7,13-15,17-20,23H2,(H,35,36)(H,37,38,39)
InChIKeyBNKCNZZSMZSIRW-UHFFFAOYSA-N
MW562.72 g/mol
LogP6.13
Rot. Bonds12

About 4-[2-[4-[[4-(3-phenylpropylamino)quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethylamino]quinolin-7-ol

4-[2-[4-[[4-(3-phenylpropylamino)quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethylamino]quinolin-7-ol (PubChem CID 137304952) has the molecular formula C34H38N6O2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 4-[2-[4-[[4-(3-phenylpropylamino)quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethylamino]quinolin-7-ol.

Molecular Properties

Compound Name4-[2-[4-[[4-(3-phenylpropylamino)quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethylamino]quinolin-7-ol
PubChem CID137304952
Molecular FormulaC34H38N6O2
Molecular Weight562.72 g/mol
Exact Mass562.31
IUPAC Name4-[2-[4-[[4-(3-phenylpropylamino)quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethylamino]quinolin-7-ol
SMILESOc1ccc2c(NCCN3CCC(COc4ccc5c(NCCCc6ccccc6)ncnc5c4)CC3)ccnc2c1
InChIInChI=1S/C34H38N6O2/c41-27-8-10-29-31(12-16-35-32(29)21-27)36-17-20-40-18-13-26(14-19-40)23-42-28-9-11-30-33(22-28)38-24-39-34(30)37-15-4-7-25-5-2-1-3-6-25/h1-3,5-6,8-12,16,21-22,24,26,41H,4,7,13-15,17-20,23H2,(H,35,36)(H,37,38,39)
InChIKeyBNKCNZZSMZSIRW-UHFFFAOYSA-N
XLogP6.13
TPSA95.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[4-(3-phenylpropylamino)quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethylamino]quinolin-7-ol?
The IUPAC name of 4-[2-[4-[[4-(3-phenylpropylamino)quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethylamino]quinolin-7-ol (CID 137304952) is 4-[2-[4-[[4-(3-phenylpropylamino)quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethylamino]quinolin-7-ol.
What is the SMILES notation for 4-[2-[4-[[4-(3-phenylpropylamino)quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethylamino]quinolin-7-ol?
The canonical SMILES for 4-[2-[4-[[4-(3-phenylpropylamino)quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethylamino]quinolin-7-ol is Oc1ccc2c(NCCN3CCC(COc4ccc5c(NCCCc6ccccc6)ncnc5c4)CC3)ccnc2c1.
What is the InChIKey of 4-[2-[4-[[4-(3-phenylpropylamino)quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethylamino]quinolin-7-ol?
The InChIKey is BNKCNZZSMZSIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O2/c41-27-8-10-29-31(12-16-35-32(29)21-27)36-17-20-40-18-13-26(14-19-40)23-42-28-9-11-30-33(22-28)38-24-39-34(30)37-15-4-7-25-5-2-1-3-6-25/h1-3,5-6,8-12,16,21-22,24,26,41H,4,7,13-15,17-20,23H2,(H,35,36)(H,37,38,39).
What are the key properties of 4-[2-[4-[[4-(3-phenylpropylamino)quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethylamino]quinolin-7-ol?
4-[2-[4-[[4-(3-phenylpropylamino)quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethylamino]quinolin-7-ol has a molecular weight of 562.72 g/mol, XLogP of 6.13, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[4-(3-phenylpropylamino)quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethylamino]quinolin-7-ol is sourced from PubChem (CID 137304952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).