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

C33H41N5O3 — CID 146389359

IUPAC1-[(3S)-4-[(6R,7R)-7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@@H](C)[C@H](c2cc(O)cc4ccccc24)C3)[C@@H](C)C1
InChIInChI=1S/C33H41N5O3/c1-5-31(40)37-13-14-38(22(3)19-37)32-29-15-21(2)27(28-17-25(39)16-23-9-6-7-11-26(23)28)18-30(29)34-33(35-32)41-20-24-10-8-12-36(24)4/h5-7,9,11,16-17,21-22,24,27,39H,1,8,10,12-15,18-20H2,2-4H3/t21-,22+,24+,27-/m1/s1
InChIKeyQFHHSQNNGXFEMZ-SMAWTLEESA-N
MW555.72 g/mol
LogP4.55
Rot. Bonds6

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

1-[(3S)-4-[(6R,7R)-7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146389359) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is 1-[(3S)-4-[(6R,7R)-7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[(6R,7R)-7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID146389359
Molecular FormulaC33H41N5O3
Molecular Weight555.72 g/mol
Exact Mass555.32
IUPAC Name1-[(3S)-4-[(6R,7R)-7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@@H](C)[C@H](c2cc(O)cc4ccccc24)C3)[C@@H](C)C1
InChIInChI=1S/C33H41N5O3/c1-5-31(40)37-13-14-38(22(3)19-37)32-29-15-21(2)27(28-17-25(39)16-23-9-6-7-11-26(23)28)18-30(29)34-33(35-32)41-20-24-10-8-12-36(24)4/h5-7,9,11,16-17,21-22,24,27,39H,1,8,10,12-15,18-20H2,2-4H3/t21-,22+,24+,27-/m1/s1
InChIKeyQFHHSQNNGXFEMZ-SMAWTLEESA-N
XLogP4.55
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 54.55
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-[(6R,7R)-7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-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-[(6R,7R)-7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146389359) is 1-[(3S)-4-[(6R,7R)-7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-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-[(6R,7R)-7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-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-[(6R,7R)-7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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]3CCCN3C)nc3c2C[C@@H](C)[C@H](c2cc(O)cc4ccccc24)C3)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[(6R,7R)-7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is QFHHSQNNGXFEMZ-SMAWTLEESA-N. The full InChI is InChI=1S/C33H41N5O3/c1-5-31(40)37-13-14-38(22(3)19-37)32-29-15-21(2)27(28-17-25(39)16-23-9-6-7-11-26(23)28)18-30(29)34-33(35-32)41-20-24-10-8-12-36(24)4/h5-7,9,11,16-17,21-22,24,27,39H,1,8,10,12-15,18-20H2,2-4H3/t21-,22+,24+,27-/m1/s1.
What are the key properties of 1-[(3S)-4-[(6R,7R)-7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[(6R,7R)-7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 555.72 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[(6R,7R)-7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146389359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).