1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C33H38FN5O3 — CID 130209206

IUPAC1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OCCCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(C)cc23)C[C@H]1C
InChIInChI=1S/C33H38FN5O3/c1-7-28(41)38-18-22(4)39(19-21(38)3)32-27-15-20(2)29(26-17-24(40)16-23-11-8-9-12-25(23)26)30(34)31(27)35-33(36-32)42-14-10-13-37(5)6/h7-9,11-12,15-17,21-22,40H,1,10,13-14,18-19H2,2-6H3/t21-,22+/m1/s1
InChIKeyKSSDBKTVUDTVQY-YADHBBJMSA-N
MW571.70 g/mol
LogP5.55
Rot. Bonds8

About 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 130209206) has the molecular formula C33H38FN5O3 and a molecular weight of 571.70 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID130209206
Molecular FormulaC33H38FN5O3
Molecular Weight571.70 g/mol
Exact Mass571.30
IUPAC Name1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OCCCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(C)cc23)C[C@H]1C
InChIInChI=1S/C33H38FN5O3/c1-7-28(41)38-18-22(4)39(19-21(38)3)32-27-15-20(2)29(26-17-24(40)16-23-11-8-9-12-25(23)26)30(34)31(27)35-33(36-32)42-14-10-13-37(5)6/h7-9,11-12,15-17,21-22,40H,1,10,13-14,18-19H2,2-6H3/t21-,22+/m1/s1
InChIKeyKSSDBKTVUDTVQY-YADHBBJMSA-N
XLogP5.55
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 130209206) is 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(OCCCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(C)cc23)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is KSSDBKTVUDTVQY-YADHBBJMSA-N. The full InChI is InChI=1S/C33H38FN5O3/c1-7-28(41)38-18-22(4)39(19-21(38)3)32-27-15-20(2)29(26-17-24(40)16-23-11-8-9-12-25(23)26)30(34)31(27)35-33(36-32)42-14-10-13-37(5)6/h7-9,11-12,15-17,21-22,40H,1,10,13-14,18-19H2,2-6H3/t21-,22+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 571.70 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130209206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).