4-[(7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol

C32H40FN5O2 — CID 155754325

IUPAC4-[(7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol
SMILESC=CCN1CCN(c2nc(OC[C@@H]3C[C@H](F)CN3C)nc3c2CC[C@@H](c2cc(O)cc4ccccc24)C3)[C@@H](C)C1
InChIInChI=1S/C32H40FN5O2/c1-4-11-37-12-13-38(21(2)18-37)31-28-10-9-23(29-17-26(39)14-22-7-5-6-8-27(22)29)15-30(28)34-32(35-31)40-20-25-16-24(33)19-36(25)3/h4-8,14,17,21,23-25,39H,1,9-13,15-16,18-20H2,2-3H3/t21-,23+,24-,25-/m0/s1
InChIKeyXGNPPGSLWWYXPK-VHXCZSFDSA-N
MW545.70 g/mol
LogP4.73
Rot. Bonds7

About 4-[(7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol

4-[(7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 155754325) has the molecular formula C32H40FN5O2 and a molecular weight of 545.70 g/mol. Its IUPAC name is 4-[(7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[(7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol
PubChem CID155754325
Molecular FormulaC32H40FN5O2
Molecular Weight545.70 g/mol
Exact Mass545.32
IUPAC Name4-[(7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol
SMILESC=CCN1CCN(c2nc(OC[C@@H]3C[C@H](F)CN3C)nc3c2CC[C@@H](c2cc(O)cc4ccccc24)C3)[C@@H](C)C1
InChIInChI=1S/C32H40FN5O2/c1-4-11-37-12-13-38(21(2)18-37)31-28-10-9-23(29-17-26(39)14-22-7-5-6-8-27(22)29)15-30(28)34-32(35-31)40-20-25-16-24(33)19-36(25)3/h4-8,14,17,21,23-25,39H,1,9-13,15-16,18-20H2,2-3H3/t21-,23+,24-,25-/m0/s1
InChIKeyXGNPPGSLWWYXPK-VHXCZSFDSA-N
XLogP4.73
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.70
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[(7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol (CID 155754325) is 4-[(7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[(7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[(7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol is C=CCN1CCN(c2nc(OC[C@@H]3C[C@H](F)CN3C)nc3c2CC[C@@H](c2cc(O)cc4ccccc24)C3)[C@@H](C)C1.
What is the InChIKey of 4-[(7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol?
The InChIKey is XGNPPGSLWWYXPK-VHXCZSFDSA-N. The full InChI is InChI=1S/C32H40FN5O2/c1-4-11-37-12-13-38(21(2)18-37)31-28-10-9-23(29-17-26(39)14-22-7-5-6-8-27(22)29)15-30(28)34-32(35-31)40-20-25-16-24(33)19-36(25)3/h4-8,14,17,21,23-25,39H,1,9-13,15-16,18-20H2,2-3H3/t21-,23+,24-,25-/m0/s1.
What are the key properties of 4-[(7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol?
4-[(7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 545.70 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 155754325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).