(4S)-4-[[(7S)-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one

C31H35N5O5 — CID 146380190

IUPAC(4S)-4-[[(7S)-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@H]3COC(=O)N3C)nc3c2CC[C@H](c2cc(O)cc4ccccc24)C3)[C@@H](C)C1
InChIInChI=1S/C31H35N5O5/c1-4-28(38)35-11-12-36(19(2)16-35)29-25-10-9-21(26-15-23(37)13-20-7-5-6-8-24(20)26)14-27(25)32-30(33-29)40-17-22-18-41-31(39)34(22)3/h4-8,13,15,19,21-22,37H,1,9-12,14,16-18H2,2-3H3/t19-,21-,22-/m0/s1
InChIKeyTWHQPYCFIQEOCM-BVSLBCMMSA-N
MW557.65 g/mol
LogP3.66
Rot. Bonds6

About (4S)-4-[[(7S)-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one

(4S)-4-[[(7S)-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one (PubChem CID 146380190) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is (4S)-4-[[(7S)-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[[(7S)-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one
PubChem CID146380190
Molecular FormulaC31H35N5O5
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC Name(4S)-4-[[(7S)-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@H]3COC(=O)N3C)nc3c2CC[C@H](c2cc(O)cc4ccccc24)C3)[C@@H](C)C1
InChIInChI=1S/C31H35N5O5/c1-4-28(38)35-11-12-36(19(2)16-35)29-25-10-9-21(26-15-23(37)13-20-7-5-6-8-24(20)26)14-27(25)32-30(33-29)40-17-22-18-41-31(39)34(22)3/h4-8,13,15,19,21-22,37H,1,9-12,14,16-18H2,2-3H3/t19-,21-,22-/m0/s1
InChIKeyTWHQPYCFIQEOCM-BVSLBCMMSA-N
XLogP3.66
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 53.66
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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Related Compounds

4-[[7-(3-hydroxynaphthalen-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one
CID 146389315
1-[(3S)-4-[(7R)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146380121
1-[(3S)-4-[(7S)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 156898343
1-[(3S)-4-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146389352
4-[(6R,7R)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol
CID 146389500
1-[4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 134326727
1-[3-(hydroxymethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 134335747
tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate
CID 146389762
2-[(2R)-1-(2-fluoroprop-2-enoyl)-4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
CID 146380077
1-[4-[7-(3-aminonaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167292261
tert-butyl (3S)-3-methyl-4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate
CID 170213162
2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
CID 175081600

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(7S)-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[[(7S)-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one (CID 146380190) is (4S)-4-[[(7S)-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[[(7S)-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[[(7S)-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one is C=CC(=O)N1CCN(c2nc(OC[C@H]3COC(=O)N3C)nc3c2CC[C@H](c2cc(O)cc4ccccc24)C3)[C@@H](C)C1.
What is the InChIKey of (4S)-4-[[(7S)-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one?
The InChIKey is TWHQPYCFIQEOCM-BVSLBCMMSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-4-28(38)35-11-12-36(19(2)16-35)29-25-10-9-21(26-15-23(37)13-20-7-5-6-8-24(20)26)14-27(25)32-30(33-29)40-17-22-18-41-31(39)34(22)3/h4-8,13,15,19,21-22,37H,1,9-12,14,16-18H2,2-3H3/t19-,21-,22-/m0/s1.
What are the key properties of (4S)-4-[[(7S)-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one?
(4S)-4-[[(7S)-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one has a molecular weight of 557.65 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(7S)-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 146380190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).