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

C34H40ClFN6O2 — CID 175664044

IUPAC1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1
InChIInChI=1S/C34H40ClFN6O2/c1-3-30(43)41-15-6-10-25(20-41)39(2)32-26-13-17-40(29-12-5-9-23-8-4-11-27(35)31(23)29)21-28(26)37-33(38-32)44-22-34-14-7-16-42(34)19-24(36)18-34/h3-5,8-9,11-12,24-25H,1,6-7,10,13-22H2,2H3/t24-,25-,34+/m1/s1
InChIKeyCCBMHSHDOFQMTP-ACHOWJBZSA-N
MW619.19 g/mol
LogP5.41
Rot. Bonds7

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

1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 175664044) has the molecular formula C34H40ClFN6O2 and a molecular weight of 619.19 g/mol. Its IUPAC name is 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one
PubChem CID175664044
Molecular FormulaC34H40ClFN6O2
Molecular Weight619.19 g/mol
Exact Mass618.29
IUPAC Name1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1
InChIInChI=1S/C34H40ClFN6O2/c1-3-30(43)41-15-6-10-25(20-41)39(2)32-26-13-17-40(29-12-5-9-23-8-4-11-27(35)31(23)29)21-28(26)37-33(38-32)44-22-34-14-7-16-42(34)19-24(36)18-34/h3-5,8-9,11-12,24-25H,1,6-7,10,13-22H2,2H3/t24-,25-,34+/m1/s1
InChIKeyCCBMHSHDOFQMTP-ACHOWJBZSA-N
XLogP5.41
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.19
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one (CID 175664044) is 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1.
What is the InChIKey of 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is CCBMHSHDOFQMTP-ACHOWJBZSA-N. The full InChI is InChI=1S/C34H40ClFN6O2/c1-3-30(43)41-15-6-10-25(20-41)39(2)32-26-13-17-40(29-12-5-9-23-8-4-11-27(35)31(23)29)21-28(26)37-33(38-32)44-22-34-14-7-16-42(34)19-24(36)18-34/h3-5,8-9,11-12,24-25H,1,6-7,10,13-22H2,2H3/t24-,25-,34+/m1/s1.
What are the key properties of 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 619.19 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175664044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).