tert-butyl 3-(2-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C19H29N5O3 — CID 163223039

IUPACtert-butyl 3-(2-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1nc2c(c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)n1)CCNC2
InChIInChI=1S/C19H29N5O3/c1-19(2,3)27-18(25)24-12-5-6-13(24)11-23(10-12)16-14-7-8-20-9-15(14)21-17(22-16)26-4/h12-13,20H,5-11H2,1-4H3
InChIKeyCXEUOGBUPHLYAO-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.72
Rot. Bonds2

About tert-butyl 3-(2-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(2-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 163223039) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl 3-(2-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID163223039
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Nametert-butyl 3-(2-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1nc2c(c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)n1)CCNC2
InChIInChI=1S/C19H29N5O3/c1-19(2,3)27-18(25)24-12-5-6-13(24)11-23(10-12)16-14-7-8-20-9-15(14)21-17(22-16)26-4/h12-13,20H,5-11H2,1-4H3
InChIKeyCXEUOGBUPHLYAO-UHFFFAOYSA-N
XLogP1.72
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-(2-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172783813
tert-butyl (1S,5R)-3-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163222785
tert-butyl (5S)-3-[2-methoxy-7-(8-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223432
tert-butyl 3-(6,8-difluoro-2-methoxy-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170000688
2-methoxy-4-piperazin-1-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 117101794
tert-butyl 3-[7-[(E)-N-[(Z)-1-chlorobut-1-enyl]-C-(2-methylphenyl)carbonimidoyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163222866
tert-butyl (1S,4S)-5-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 165177631
tert-butyl (1R,5S)-3-[2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172737347
tert-butyl (1R,5S)-3-(2,7-dichloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069162
tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;1,2-dimethylpyrrolidine
CID 167467363
tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223109
tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170375444

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(2-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 163223039) is tert-butyl 3-(2-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(2-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COc1nc2c(c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)n1)CCNC2.
What is the InChIKey of tert-butyl 3-(2-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CXEUOGBUPHLYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-19(2,3)27-18(25)24-12-5-6-13(24)11-23(10-12)16-14-7-8-20-9-15(14)21-17(22-16)26-4/h12-13,20H,5-11H2,1-4H3.
What are the key properties of tert-butyl 3-(2-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(2-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 163223039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).