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

C34H36ClFN6O2 — CID 175664033

IUPAC1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](N(C)c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C1
InChIInChI=1S/C34H36ClFN6O2/c1-3-27(43)41-16-6-11-23(20-41)40(2)32-25-19-37-30(24-12-4-9-22-10-5-13-26(35)28(22)24)29(36)31(25)38-33(39-32)44-21-34-14-7-17-42(34)18-8-15-34/h3-5,9-10,12-13,19,23H,1,6-8,11,14-18,20-21H2,2H3/t23-/m1/s1
InChIKeyOWTCOYMJMITFIC-HSZRJFAPSA-N
MW615.15 g/mol
LogP6.26
Rot. Bonds7

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

1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 175664033) has the molecular formula C34H36ClFN6O2 and a molecular weight of 615.15 g/mol. Its IUPAC name is 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one
PubChem CID175664033
Molecular FormulaC34H36ClFN6O2
Molecular Weight615.15 g/mol
Exact Mass614.26
IUPAC Name1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](N(C)c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C1
InChIInChI=1S/C34H36ClFN6O2/c1-3-27(43)41-16-6-11-23(20-41)40(2)32-25-19-37-30(24-12-4-9-22-10-5-13-26(35)28(22)24)29(36)31(25)38-33(39-32)44-21-34-14-7-17-42(34)18-8-15-34/h3-5,9-10,12-13,19,23H,1,6-8,11,14-18,20-21H2,2H3/t23-/m1/s1
InChIKeyOWTCOYMJMITFIC-HSZRJFAPSA-N
XLogP6.26
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.15
LogP ≤ 56.26
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)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-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)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-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)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one (CID 175664033) is 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-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)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-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)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](N(C)c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C1.
What is the InChIKey of 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is OWTCOYMJMITFIC-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H36ClFN6O2/c1-3-27(43)41-16-6-11-23(20-41)40(2)32-25-19-37-30(24-12-4-9-22-10-5-13-26(35)28(22)24)29(36)31(25)38-33(39-32)44-21-34-14-7-17-42(34)18-8-15-34/h3-5,9-10,12-13,19,23H,1,6-8,11,14-18,20-21H2,2H3/t23-/m1/s1.
What are the key properties of 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 615.15 g/mol, XLogP of 6.26, 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)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175664033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).