tert-butyl (2S)-2-(cyanomethyl)-4-[18-fluoro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-diazatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-9-yl]piperazine-1-carboxylate

C33H45FN6O3 — CID 155726655

IUPACtert-butyl (2S)-2-(cyanomethyl)-4-[18-fluoro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-diazatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-9-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CCCc1cccc(F)c1CCC2
InChIInChI=1S/C33H45FN6O3/c1-33(2,3)43-32(41)40-20-19-39(21-24(40)16-17-35)30-27-13-5-9-23-10-6-14-28(34)26(23)12-7-15-29(27)36-31(37-30)42-22-25-11-8-18-38(25)4/h6,10,14,24-25H,5,7-9,11-13,15-16,18-22H2,1-4H3/t24-,25-/m0/s1
InChIKeyUJYUQUWJQRKFEW-DQEYMECFSA-N
MW592.76 g/mol
LogP5.09
Rot. Bonds5

About tert-butyl (2S)-2-(cyanomethyl)-4-[18-fluoro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-diazatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-9-yl]piperazine-1-carboxylate

tert-butyl (2S)-2-(cyanomethyl)-4-[18-fluoro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-diazatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-9-yl]piperazine-1-carboxylate (PubChem CID 155726655) has the molecular formula C33H45FN6O3 and a molecular weight of 592.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyanomethyl)-4-[18-fluoro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-diazatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-9-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(cyanomethyl)-4-[18-fluoro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-diazatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-9-yl]piperazine-1-carboxylate
PubChem CID155726655
Molecular FormulaC33H45FN6O3
Molecular Weight592.76 g/mol
Exact Mass592.35
IUPAC Nametert-butyl (2S)-2-(cyanomethyl)-4-[18-fluoro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-diazatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-9-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CCCc1cccc(F)c1CCC2
InChIInChI=1S/C33H45FN6O3/c1-33(2,3)43-32(41)40-20-19-39(21-24(40)16-17-35)30-27-13-5-9-23-10-6-14-28(34)26(23)12-7-15-29(27)36-31(37-30)42-22-25-11-8-18-38(25)4/h6,10,14,24-25H,5,7-9,11-13,15-16,18-22H2,1-4H3/t24-,25-/m0/s1
InChIKeyUJYUQUWJQRKFEW-DQEYMECFSA-N
XLogP5.09
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.76
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-(cyanomethyl)-4-[18-fluoro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-diazatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-9-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[18-fluoro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-diazatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-9-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[18-fluoro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-diazatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-9-yl]piperazine-1-carboxylate (CID 155726655) is tert-butyl (2S)-2-(cyanomethyl)-4-[18-fluoro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-diazatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-9-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(cyanomethyl)-4-[18-fluoro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-diazatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-9-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(cyanomethyl)-4-[18-fluoro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-diazatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-9-yl]piperazine-1-carboxylate is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CCCc1cccc(F)c1CCC2.
What is the InChIKey of tert-butyl (2S)-2-(cyanomethyl)-4-[18-fluoro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-diazatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-9-yl]piperazine-1-carboxylate?
The InChIKey is UJYUQUWJQRKFEW-DQEYMECFSA-N. The full InChI is InChI=1S/C33H45FN6O3/c1-33(2,3)43-32(41)40-20-19-39(21-24(40)16-17-35)30-27-13-5-9-23-10-6-14-28(34)26(23)12-7-15-29(27)36-31(37-30)42-22-25-11-8-18-38(25)4/h6,10,14,24-25H,5,7-9,11-13,15-16,18-22H2,1-4H3/t24-,25-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(cyanomethyl)-4-[18-fluoro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-diazatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-9-yl]piperazine-1-carboxylate?
tert-butyl (2S)-2-(cyanomethyl)-4-[18-fluoro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-diazatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-9-yl]piperazine-1-carboxylate has a molecular weight of 592.76 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(cyanomethyl)-4-[18-fluoro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-diazatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-9-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155726655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).