tert-butyl 2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C31H40F3N7O3 — CID 140851748

IUPACtert-butyl 2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILES[C-]#[N+]CC1CN(c2nc(OC[C@H]3CCCN3C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H40F3N7O3/c1-30(2,3)44-29(42)41-16-15-40(18-22(41)17-35-4)27-23-12-14-39(26-11-7-6-10-24(26)31(32,33)34)19-25(23)36-28(37-27)43-20-21-9-8-13-38(21)5/h6-7,10-11,21-22H,8-9,12-20H2,1-3,5H3/t21-,22?/m1/s1
InChIKeyWRZCVRCUBFYIMV-ZMFCMNQTSA-N
MW615.70 g/mol
LogP4.88
Rot. Bonds6

About tert-butyl 2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 140851748) has the molecular formula C31H40F3N7O3 and a molecular weight of 615.70 g/mol. Its IUPAC name is tert-butyl 2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID140851748
Molecular FormulaC31H40F3N7O3
Molecular Weight615.70 g/mol
Exact Mass615.31
IUPAC Nametert-butyl 2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILES[C-]#[N+]CC1CN(c2nc(OC[C@H]3CCCN3C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H40F3N7O3/c1-30(2,3)44-29(42)41-16-15-40(18-22(41)17-35-4)27-23-12-14-39(26-11-7-6-10-24(26)31(32,33)34)19-25(23)36-28(37-27)43-20-21-9-8-13-38(21)5/h6-7,10-11,21-22H,8-9,12-20H2,1-3,5H3/t21-,22?/m1/s1
InChIKeyWRZCVRCUBFYIMV-ZMFCMNQTSA-N
XLogP4.88
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.70
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 140851748) is tert-butyl 2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is [C-]#[N+]CC1CN(c2nc(OC[C@H]3CCCN3C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is WRZCVRCUBFYIMV-ZMFCMNQTSA-N. The full InChI is InChI=1S/C31H40F3N7O3/c1-30(2,3)44-29(42)41-16-15-40(18-22(41)17-35-4)27-23-12-14-39(26-11-7-6-10-24(26)31(32,33)34)19-25(23)36-28(37-27)43-20-21-9-8-13-38(21)5/h6-7,10-11,21-22H,8-9,12-20H2,1-3,5H3/t21-,22?/m1/s1.
What are the key properties of tert-butyl 2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 615.70 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 140851748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).