1-[(3S,4S)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxypiperidin-1-yl]prop-2-en-1-one

C34H35ClF2N6O3 — CID 175664130

IUPAC1-[(3S,4S)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](O)[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C1
InChIInChI=1S/C34H35ClF2N6O3/c1-3-27(45)42-14-11-26(44)25(18-42)41(2)32-23-16-38-30(22-9-4-7-20-8-5-10-24(35)28(20)22)29(37)31(23)39-33(40-32)46-19-34-12-6-13-43(34)17-21(36)15-34/h3-5,7-10,16,21,25-26,44H,1,6,11-15,17-19H2,2H3/t21-,25+,26+,34+/m1/s1
InChIKeyWOOYQUMMLDLDRY-NYTAZEDSSA-N
MW649.14 g/mol
LogP5.18
Rot. Bonds7

About 1-[(3S,4S)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxypiperidin-1-yl]prop-2-en-1-one

1-[(3S,4S)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 175664130) has the molecular formula C34H35ClF2N6O3 and a molecular weight of 649.14 g/mol. Its IUPAC name is 1-[(3S,4S)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxypiperidin-1-yl]prop-2-en-1-one
PubChem CID175664130
Molecular FormulaC34H35ClF2N6O3
Molecular Weight649.14 g/mol
Exact Mass648.24
IUPAC Name1-[(3S,4S)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](O)[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C1
InChIInChI=1S/C34H35ClF2N6O3/c1-3-27(45)42-14-11-26(44)25(18-42)41(2)32-23-16-38-30(22-9-4-7-20-8-5-10-24(35)28(20)22)29(37)31(23)39-33(40-32)46-19-34-12-6-13-43(34)17-21(36)15-34/h3-5,7-10,16,21,25-26,44H,1,6,11-15,17-19H2,2H3/t21-,25+,26+,34+/m1/s1
InChIKeyWOOYQUMMLDLDRY-NYTAZEDSSA-N
XLogP5.18
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.14
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(3S,4S)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxypiperidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S,4S)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxypiperidin-1-yl]prop-2-en-1-one (CID 175664130) is 1-[(3S,4S)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S,4S)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](O)[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C1.
What is the InChIKey of 1-[(3S,4S)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is WOOYQUMMLDLDRY-NYTAZEDSSA-N. The full InChI is InChI=1S/C34H35ClF2N6O3/c1-3-27(45)42-14-11-26(44)25(18-42)41(2)32-23-16-38-30(22-9-4-7-20-8-5-10-24(35)28(20)22)29(37)31(23)39-33(40-32)46-19-34-12-6-13-43(34)17-21(36)15-34/h3-5,7-10,16,21,25-26,44H,1,6,11-15,17-19H2,2H3/t21-,25+,26+,34+/m1/s1.
What are the key properties of 1-[(3S,4S)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxypiperidin-1-yl]prop-2-en-1-one?
1-[(3S,4S)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 649.14 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175664130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).