2-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxypropanal

C26H33N5O4 — CID 175236746

IUPAC2-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxypropanal
SMILESCOc1cc2nc(N(C)CC3(c4ccccc4)CCN(C(C=O)CO)CC3)nc(N)c2cc1OC
InChIInChI=1S/C26H33N5O4/c1-30(25-28-21-14-23(35-3)22(34-2)13-20(21)24(27)29-25)17-26(18-7-5-4-6-8-18)9-11-31(12-10-26)19(15-32)16-33/h4-8,13-15,19,33H,9-12,16-17H2,1-3H3,(H2,27,28,29)
InChIKeyYOAJKQRCAGACGN-UHFFFAOYSA-N
MW479.58 g/mol
LogP2.26
Rot. Bonds9

About 2-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxypropanal

2-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxypropanal (PubChem CID 175236746) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxypropanal.

Molecular Properties

Compound Name2-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxypropanal
PubChem CID175236746
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name2-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxypropanal
SMILESCOc1cc2nc(N(C)CC3(c4ccccc4)CCN(C(C=O)CO)CC3)nc(N)c2cc1OC
InChIInChI=1S/C26H33N5O4/c1-30(25-28-21-14-23(35-3)22(34-2)13-20(21)24(27)29-25)17-26(18-7-5-4-6-8-18)9-11-31(12-10-26)19(15-32)16-33/h4-8,13-15,19,33H,9-12,16-17H2,1-3H3,(H2,27,28,29)
InChIKeyYOAJKQRCAGACGN-UHFFFAOYSA-N
XLogP2.26
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxypropanal?
The IUPAC name of 2-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxypropanal (CID 175236746) is 2-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxypropanal.
What is the SMILES notation for 2-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxypropanal?
The canonical SMILES for 2-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxypropanal is COc1cc2nc(N(C)CC3(c4ccccc4)CCN(C(C=O)CO)CC3)nc(N)c2cc1OC.
What is the InChIKey of 2-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxypropanal?
The InChIKey is YOAJKQRCAGACGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-30(25-28-21-14-23(35-3)22(34-2)13-20(21)24(27)29-25)17-26(18-7-5-4-6-8-18)9-11-31(12-10-26)19(15-32)16-33/h4-8,13-15,19,33H,9-12,16-17H2,1-3H3,(H2,27,28,29).
What are the key properties of 2-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxypropanal?
2-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxypropanal has a molecular weight of 479.58 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxypropanal is sourced from PubChem (CID 175236746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).