1-[(3S)-4-[(7S)-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

C32H38FN5O3 — CID 146380126

IUPAC1-[(3S)-4-[(7S)-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
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c2CC[C@H](c2cc(O)cc4ccccc24)C3)[C@@H](C)C1
InChIInChI=1S/C32H38FN5O3/c1-4-30(40)37-11-12-38(20(2)17-37)31-27-10-9-22(28-16-25(39)13-21-7-5-6-8-26(21)28)14-29(27)34-32(35-31)41-19-24-15-23(33)18-36(24)3/h4-8,13,16,20,22-24,39H,1,9-12,14-15,17-19H2,2-3H3/t20-,22-,23+,24-/m0/s1
InChIKeyDUOUYBLCVWUUFI-XGAJZPNHSA-N
MW559.69 g/mol
LogP4.25
Rot. Bonds6

About 1-[(3S)-4-[(7S)-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

1-[(3S)-4-[(7S)-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 (PubChem CID 146380126) has the molecular formula C32H38FN5O3 and a molecular weight of 559.69 g/mol. Its IUPAC name is 1-[(3S)-4-[(7S)-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.

Molecular Properties

Compound Name1-[(3S)-4-[(7S)-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
PubChem CID146380126
Molecular FormulaC32H38FN5O3
Molecular Weight559.69 g/mol
Exact Mass559.30
IUPAC Name1-[(3S)-4-[(7S)-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
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c2CC[C@H](c2cc(O)cc4ccccc24)C3)[C@@H](C)C1
InChIInChI=1S/C32H38FN5O3/c1-4-30(40)37-11-12-38(20(2)17-37)31-27-10-9-22(28-16-25(39)13-21-7-5-6-8-26(21)28)14-29(27)34-32(35-31)41-19-24-15-23(33)18-36(24)3/h4-8,13,16,20,22-24,39H,1,9-12,14-15,17-19H2,2-3H3/t20-,22-,23+,24-/m0/s1
InChIKeyDUOUYBLCVWUUFI-XGAJZPNHSA-N
XLogP4.25
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-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?
The IUPAC name of 1-[(3S)-4-[(7S)-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 146380126) is 1-[(3S)-4-[(7S)-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.
What is the SMILES notation for 1-[(3S)-4-[(7S)-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?
The canonical SMILES for 1-[(3S)-4-[(7S)-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 is C=CC(=O)N1CCN(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 1-[(3S)-4-[(7S)-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?
The InChIKey is DUOUYBLCVWUUFI-XGAJZPNHSA-N. The full InChI is InChI=1S/C32H38FN5O3/c1-4-30(40)37-11-12-38(20(2)17-37)31-27-10-9-22(28-16-25(39)13-21-7-5-6-8-26(21)28)14-29(27)34-32(35-31)41-19-24-15-23(33)18-36(24)3/h4-8,13,16,20,22-24,39H,1,9-12,14-15,17-19H2,2-3H3/t20-,22-,23+,24-/m0/s1.
What are the key properties of 1-[(3S)-4-[(7S)-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?
1-[(3S)-4-[(7S)-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 has a molecular weight of 559.69 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[(7S)-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 is sourced from PubChem (CID 146380126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).