butyl (10R)-13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate

C28H40ClFN6O3 — CID 169255143

IUPACbutyl (10R)-13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate
SMILESCCCCOC(=O)N1CCCC[C@@H](C)c2nc(Cl)c(F)c3nc(OCC45CCCN4CCC5)nc(c23)NCC1
InChIInChI=1S/C28H40ClFN6O3/c1-3-4-17-38-27(37)35-13-6-5-9-19(2)22-20-23(21(30)24(29)32-22)33-26(34-25(20)31-12-16-35)39-18-28-10-7-14-36(28)15-8-11-28/h19H,3-18H2,1-2H3,(H,31,33,34)/t19-/m1/s1
InChIKeyQLQPWRYIVHQQQN-LJQANCHMSA-N
MW563.12 g/mol
LogP5.76
Rot. Bonds6

About butyl (10R)-13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate

butyl (10R)-13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate (PubChem CID 169255143) has the molecular formula C28H40ClFN6O3 and a molecular weight of 563.12 g/mol. Its IUPAC name is butyl (10R)-13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate.

Molecular Properties

Compound Namebutyl (10R)-13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate
PubChem CID169255143
Molecular FormulaC28H40ClFN6O3
Molecular Weight563.12 g/mol
Exact Mass562.28
IUPAC Namebutyl (10R)-13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate
SMILESCCCCOC(=O)N1CCCC[C@@H](C)c2nc(Cl)c(F)c3nc(OCC45CCCN4CCC5)nc(c23)NCC1
InChIInChI=1S/C28H40ClFN6O3/c1-3-4-17-38-27(37)35-13-6-5-9-19(2)22-20-23(21(30)24(29)32-22)33-26(34-25(20)31-12-16-35)39-18-28-10-7-14-36(28)15-8-11-28/h19H,3-18H2,1-2H3,(H,31,33,34)/t19-/m1/s1
InChIKeyQLQPWRYIVHQQQN-LJQANCHMSA-N
XLogP5.76
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.12
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl (10R)-13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate with MolForge

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Related Compounds

Butyl 3-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156117662
7-Chloro-4-(3,5-dimethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 156645713
tert-butyl (2S)-4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 162719732
2-[[7-chloro-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethylcyanamide
CID 164921915
tert-butyl 7-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 166069107
tert-butyl (2R,6S)-4-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 166069113
tert-butyl (1R,5S)-3-[7-chloro-5-ethyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069137
tert-butyl (1R,5S)-3-[7-chloro-5-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069148
tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069176
tert-butyl N-[[1-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 166157576
tert-butyl N-[1-[[[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylcarbamate
CID 166550476
tert-butyl N-[(3S)-1-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]carbamate
CID 166550531

Frequently Asked Questions

What is the IUPAC name of butyl (10R)-13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate?
The IUPAC name of butyl (10R)-13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate (CID 169255143) is butyl (10R)-13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate.
What is the SMILES notation for butyl (10R)-13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate?
The canonical SMILES for butyl (10R)-13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate is CCCCOC(=O)N1CCCC[C@@H](C)c2nc(Cl)c(F)c3nc(OCC45CCCN4CCC5)nc(c23)NCC1.
What is the InChIKey of butyl (10R)-13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate?
The InChIKey is QLQPWRYIVHQQQN-LJQANCHMSA-N. The full InChI is InChI=1S/C28H40ClFN6O3/c1-3-4-17-38-27(37)35-13-6-5-9-19(2)22-20-23(21(30)24(29)32-22)33-26(34-25(20)31-12-16-35)39-18-28-10-7-14-36(28)15-8-11-28/h19H,3-18H2,1-2H3,(H,31,33,34)/t19-/m1/s1.
What are the key properties of butyl (10R)-13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate?
butyl (10R)-13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate has a molecular weight of 563.12 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (10R)-13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate is sourced from PubChem (CID 169255143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).