methyl 2-[4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]piperidine-1-carbonyl]pyridine-3-carboxylate

C30H31FN4O4 — CID 139984156

IUPACmethyl 2-[4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]piperidine-1-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1C(=O)N1CCC(=CC(=O)N[C@@H]2CCN(Cc3ccc4cc(F)ccc4c3)C2)CC1
InChIInChI=1S/C30H31FN4O4/c1-39-30(38)26-3-2-11-32-28(26)29(37)35-13-8-20(9-14-35)16-27(36)33-25-10-12-34(19-25)18-21-4-5-23-17-24(31)7-6-22(23)15-21/h2-7,11,15-17,25H,8-10,12-14,18-19H2,1H3,(H,33,36)/t25-/m1/s1
InChIKeyDBZUEYJFAYHXLF-RUZDIDTESA-N
MW530.60 g/mol
LogP3.71
Rot. Bonds6

About methyl 2-[4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]piperidine-1-carbonyl]pyridine-3-carboxylate

methyl 2-[4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]piperidine-1-carbonyl]pyridine-3-carboxylate (PubChem CID 139984156) has the molecular formula C30H31FN4O4 and a molecular weight of 530.60 g/mol. Its IUPAC name is methyl 2-[4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]piperidine-1-carbonyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]piperidine-1-carbonyl]pyridine-3-carboxylate
PubChem CID139984156
Molecular FormulaC30H31FN4O4
Molecular Weight530.60 g/mol
Exact Mass530.23
IUPAC Namemethyl 2-[4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]piperidine-1-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1C(=O)N1CCC(=CC(=O)N[C@@H]2CCN(Cc3ccc4cc(F)ccc4c3)C2)CC1
InChIInChI=1S/C30H31FN4O4/c1-39-30(38)26-3-2-11-32-28(26)29(37)35-13-8-20(9-14-35)16-27(36)33-25-10-12-34(19-25)18-21-4-5-23-17-24(31)7-6-22(23)15-21/h2-7,11,15-17,25H,8-10,12-14,18-19H2,1H3,(H,33,36)/t25-/m1/s1
InChIKeyDBZUEYJFAYHXLF-RUZDIDTESA-N
XLogP3.71
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]piperidine-1-carbonyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]piperidine-1-carbonyl]pyridine-3-carboxylate (CID 139984156) is methyl 2-[4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]piperidine-1-carbonyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]piperidine-1-carbonyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]piperidine-1-carbonyl]pyridine-3-carboxylate is COC(=O)c1cccnc1C(=O)N1CCC(=CC(=O)N[C@@H]2CCN(Cc3ccc4cc(F)ccc4c3)C2)CC1.
What is the InChIKey of methyl 2-[4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]piperidine-1-carbonyl]pyridine-3-carboxylate?
The InChIKey is DBZUEYJFAYHXLF-RUZDIDTESA-N. The full InChI is InChI=1S/C30H31FN4O4/c1-39-30(38)26-3-2-11-32-28(26)29(37)35-13-8-20(9-14-35)16-27(36)33-25-10-12-34(19-25)18-21-4-5-23-17-24(31)7-6-22(23)15-21/h2-7,11,15-17,25H,8-10,12-14,18-19H2,1H3,(H,33,36)/t25-/m1/s1.
What are the key properties of methyl 2-[4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]piperidine-1-carbonyl]pyridine-3-carboxylate?
methyl 2-[4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]piperidine-1-carbonyl]pyridine-3-carboxylate has a molecular weight of 530.60 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]piperidine-1-carbonyl]pyridine-3-carboxylate is sourced from PubChem (CID 139984156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).