[8-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate

C34H49N7O3 — CID 163223108

IUPAC[8-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
SMILESCC(C)c1ccccc1N1CCc2c(nc(OCC34CCCN3C(COC(=O)N(C)C)CC4)nc2N2C[C@H]3CC[C@@H](C2)N3)C1
InChIInChI=1S/C34H49N7O3/c1-23(2)27-8-5-6-9-30(27)39-17-13-28-29(20-39)36-32(37-31(28)40-18-24-10-11-25(19-40)35-24)44-22-34-14-7-16-41(34)26(12-15-34)21-43-33(42)38(3)4/h5-6,8-9,23-26,35H,7,10-22H2,1-4H3/t24-,25+,26?,34?
InChIKeyWOAKPCCZSIMLLH-KNBWMBCWSA-N
MW603.81 g/mol
LogP4.18
Rot. Bonds8

About [8-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate

[8-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate (PubChem CID 163223108) has the molecular formula C34H49N7O3 and a molecular weight of 603.81 g/mol. Its IUPAC name is [8-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name[8-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
PubChem CID163223108
Molecular FormulaC34H49N7O3
Molecular Weight603.81 g/mol
Exact Mass603.39
IUPAC Name[8-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
SMILESCC(C)c1ccccc1N1CCc2c(nc(OCC34CCCN3C(COC(=O)N(C)C)CC4)nc2N2C[C@H]3CC[C@@H](C2)N3)C1
InChIInChI=1S/C34H49N7O3/c1-23(2)27-8-5-6-9-30(27)39-17-13-28-29(20-39)36-32(37-31(28)40-18-24-10-11-25(19-40)35-24)44-22-34-14-7-16-41(34)26(12-15-34)21-43-33(42)38(3)4/h5-6,8-9,23-26,35H,7,10-22H2,1-4H3/t24-,25+,26?,34?
InChIKeyWOAKPCCZSIMLLH-KNBWMBCWSA-N
XLogP4.18
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.81
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [8-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?
The IUPAC name of [8-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate (CID 163223108) is [8-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate.
What is the SMILES notation for [8-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?
The canonical SMILES for [8-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate is CC(C)c1ccccc1N1CCc2c(nc(OCC34CCCN3C(COC(=O)N(C)C)CC4)nc2N2C[C@H]3CC[C@@H](C2)N3)C1.
What is the InChIKey of [8-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?
The InChIKey is WOAKPCCZSIMLLH-KNBWMBCWSA-N. The full InChI is InChI=1S/C34H49N7O3/c1-23(2)27-8-5-6-9-30(27)39-17-13-28-29(20-39)36-32(37-31(28)40-18-24-10-11-25(19-40)35-24)44-22-34-14-7-16-41(34)26(12-15-34)21-43-33(42)38(3)4/h5-6,8-9,23-26,35H,7,10-22H2,1-4H3/t24-,25+,26?,34?.
What are the key properties of [8-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?
[8-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate has a molecular weight of 603.81 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate is sourced from PubChem (CID 163223108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).