1-[(3S)-4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylimidazol-4-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C31H34N6O3 — CID 166627537

IUPAC1-[(3S)-4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylimidazol-4-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCc3cn(C)cn3)nc3c2CC[C@H](c2cc(O)cc4ccccc24)C3)[C@@H](C)C1
InChIInChI=1S/C31H34N6O3/c1-4-29(39)36-11-12-37(20(2)16-36)30-26-10-9-22(27-15-24(38)13-21-7-5-6-8-25(21)27)14-28(26)33-31(34-30)40-18-23-17-35(3)19-32-23/h4-8,13,15,17,19-20,22,38H,1,9-12,14,16,18H2,2-3H3/t20-,22-/m0/s1
InChIKeyWRRIEBSQCWUQBF-UNMCSNQZSA-N
MW538.65 g/mol
LogP4.14
Rot. Bonds6

About 1-[(3S)-4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylimidazol-4-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylimidazol-4-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 166627537) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 1-[(3S)-4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylimidazol-4-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylimidazol-4-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID166627537
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Name1-[(3S)-4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylimidazol-4-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCc3cn(C)cn3)nc3c2CC[C@H](c2cc(O)cc4ccccc24)C3)[C@@H](C)C1
InChIInChI=1S/C31H34N6O3/c1-4-29(39)36-11-12-37(20(2)16-36)30-26-10-9-22(27-15-24(38)13-21-7-5-6-8-25(21)27)14-28(26)33-31(34-30)40-18-23-17-35(3)19-32-23/h4-8,13,15,17,19-20,22,38H,1,9-12,14,16,18H2,2-3H3/t20-,22-/m0/s1
InChIKeyWRRIEBSQCWUQBF-UNMCSNQZSA-N
XLogP4.14
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylimidazol-4-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylimidazol-4-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 166627537) is 1-[(3S)-4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylimidazol-4-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylimidazol-4-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylimidazol-4-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCc3cn(C)cn3)nc3c2CC[C@H](c2cc(O)cc4ccccc24)C3)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylimidazol-4-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is WRRIEBSQCWUQBF-UNMCSNQZSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-4-29(39)36-11-12-37(20(2)16-36)30-26-10-9-22(27-15-24(38)13-21-7-5-6-8-25(21)27)14-28(26)33-31(34-30)40-18-23-17-35(3)19-32-23/h4-8,13,15,17,19-20,22,38H,1,9-12,14,16,18H2,2-3H3/t20-,22-/m0/s1.
What are the key properties of 1-[(3S)-4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylimidazol-4-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylimidazol-4-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 538.65 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylimidazol-4-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166627537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).