1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S,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]pyrrolidin-1-yl]prop-2-en-1-one

C33H38ClFN6O2 — CID 175664078

IUPAC1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S,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]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@@H](F)C4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1
InChIInChI=1S/C33H38ClFN6O2/c1-3-29(42)40-15-11-24(19-40)38(2)31-25-12-16-39(28-10-5-8-22-7-4-9-26(34)30(22)28)20-27(25)36-32(37-31)43-21-33-13-6-14-41(33)18-23(35)17-33/h3-5,7-10,23-24H,1,6,11-21H2,2H3/t23-,24+,33-/m0/s1
InChIKeyWMCBKLQRDLKWEG-LOTJKCTMSA-N
MW605.16 g/mol
LogP5.02
Rot. Bonds7

About 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S,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]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S,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]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 175664078) has the molecular formula C33H38ClFN6O2 and a molecular weight of 605.16 g/mol. Its IUPAC name is 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S,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]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S,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]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID175664078
Molecular FormulaC33H38ClFN6O2
Molecular Weight605.16 g/mol
Exact Mass604.27
IUPAC Name1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S,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]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@@H](F)C4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1
InChIInChI=1S/C33H38ClFN6O2/c1-3-29(42)40-15-11-24(19-40)38(2)31-25-12-16-39(28-10-5-8-22-7-4-9-26(34)30(22)28)20-27(25)36-32(37-31)43-21-33-13-6-14-41(33)18-23(35)17-33/h3-5,7-10,23-24H,1,6,11-21H2,2H3/t23-,24+,33-/m0/s1
InChIKeyWMCBKLQRDLKWEG-LOTJKCTMSA-N
XLogP5.02
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.16
LogP ≤ 55.02
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-[[(2S,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]pyrrolidin-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-[[(2S,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]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S,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]pyrrolidin-1-yl]prop-2-en-1-one (CID 175664078) is 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S,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]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S,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]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S,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]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[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-[[(2S,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]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is WMCBKLQRDLKWEG-LOTJKCTMSA-N. The full InChI is InChI=1S/C33H38ClFN6O2/c1-3-29(42)40-15-11-24(19-40)38(2)31-25-12-16-39(28-10-5-8-22-7-4-9-26(34)30(22)28)20-27(25)36-32(37-31)43-21-33-13-6-14-41(33)18-23(35)17-33/h3-5,7-10,23-24H,1,6,11-21H2,2H3/t23-,24+,33-/m0/s1.
What are the key properties of 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S,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]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S,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]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 605.16 g/mol, XLogP of 5.02, 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-[[(2S,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]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175664078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).