1-[(1R,2S,4S)-2-[[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]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one

C35H40ClFN6O2 — CID 175664065

IUPAC1-[(1R,2S,4S)-2-[[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]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H]2CC[C@@H]1[C@@H](N(C)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c1CCN(c1cccc4cccc(Cl)c14)C3)C2
InChIInChI=1S/C35H40ClFN6O2/c1-3-31(44)43-24-11-12-28(43)30(17-24)40(2)33-25-13-16-41(29-10-5-8-22-7-4-9-26(36)32(22)29)20-27(25)38-34(39-33)45-21-35-14-6-15-42(35)19-23(37)18-35/h3-5,7-10,23-24,28,30H,1,6,11-21H2,2H3/t23-,24+,28-,30+,35+/m1/s1
InChIKeyHKNDPZDFDNLNPU-BUQMOOOOSA-N
MW631.20 g/mol
LogP5.56
Rot. Bonds7

About 1-[(1R,2S,4S)-2-[[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]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one

1-[(1R,2S,4S)-2-[[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]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one (PubChem CID 175664065) has the molecular formula C35H40ClFN6O2 and a molecular weight of 631.20 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-2-[[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]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R,2S,4S)-2-[[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]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one
PubChem CID175664065
Molecular FormulaC35H40ClFN6O2
Molecular Weight631.20 g/mol
Exact Mass630.29
IUPAC Name1-[(1R,2S,4S)-2-[[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]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H]2CC[C@@H]1[C@@H](N(C)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c1CCN(c1cccc4cccc(Cl)c14)C3)C2
InChIInChI=1S/C35H40ClFN6O2/c1-3-31(44)43-24-11-12-28(43)30(17-24)40(2)33-25-13-16-41(29-10-5-8-22-7-4-9-26(36)32(22)29)20-27(25)38-34(39-33)45-21-35-14-6-15-42(35)19-23(37)18-35/h3-5,7-10,23-24,28,30H,1,6,11-21H2,2H3/t23-,24+,28-,30+,35+/m1/s1
InChIKeyHKNDPZDFDNLNPU-BUQMOOOOSA-N
XLogP5.56
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.20
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(1R,2S,4S)-2-[[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]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S)-2-[[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]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1R,2S,4S)-2-[[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]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one (CID 175664065) is 1-[(1R,2S,4S)-2-[[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]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1R,2S,4S)-2-[[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]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1R,2S,4S)-2-[[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]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one is C=CC(=O)N1[C@H]2CC[C@@H]1[C@@H](N(C)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c1CCN(c1cccc4cccc(Cl)c14)C3)C2.
What is the InChIKey of 1-[(1R,2S,4S)-2-[[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]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one?
The InChIKey is HKNDPZDFDNLNPU-BUQMOOOOSA-N. The full InChI is InChI=1S/C35H40ClFN6O2/c1-3-31(44)43-24-11-12-28(43)30(17-24)40(2)33-25-13-16-41(29-10-5-8-22-7-4-9-26(36)32(22)29)20-27(25)38-34(39-33)45-21-35-14-6-15-42(35)19-23(37)18-35/h3-5,7-10,23-24,28,30H,1,6,11-21H2,2H3/t23-,24+,28-,30+,35+/m1/s1.
What are the key properties of 1-[(1R,2S,4S)-2-[[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]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one?
1-[(1R,2S,4S)-2-[[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]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one has a molecular weight of 631.20 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S)-2-[[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]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one is sourced from PubChem (CID 175664065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).