(1S,4S)-5-[2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid

C23H34N6O4 — CID 170315041

IUPAC(1S,4S)-5-[2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)N1C[C@@H]2CC[C@H]1CN2c1nc(OCC2(CN3CCOCC3)CC2)nc2c1CCNC2
InChIInChI=1S/C23H34N6O4/c30-22(31)29-13-16-1-2-17(29)12-28(16)20-18-3-6-24-11-19(18)25-21(26-20)33-15-23(4-5-23)14-27-7-9-32-10-8-27/h16-17,24H,1-15H2,(H,30,31)/t16-,17-/m0/s1
InChIKeyOHCOGCVVCSQQNM-IRXDYDNUSA-N
MW458.56 g/mol
LogP0.94
Rot. Bonds6

About (1S,4S)-5-[2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid

(1S,4S)-5-[2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 170315041) has the molecular formula C23H34N6O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is (1S,4S)-5-[2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-5-[2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID170315041
Molecular FormulaC23H34N6O4
Molecular Weight458.56 g/mol
Exact Mass458.26
IUPAC Name(1S,4S)-5-[2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)N1C[C@@H]2CC[C@H]1CN2c1nc(OCC2(CN3CCOCC3)CC2)nc2c1CCNC2
InChIInChI=1S/C23H34N6O4/c30-22(31)29-13-16-1-2-17(29)12-28(16)20-18-3-6-24-11-19(18)25-21(26-20)33-15-23(4-5-23)14-27-7-9-32-10-8-27/h16-17,24H,1-15H2,(H,30,31)/t16-,17-/m0/s1
InChIKeyOHCOGCVVCSQQNM-IRXDYDNUSA-N
XLogP0.94
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,4S)-5-[2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Related Compounds

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
[1-[[4-(2-methylazepan-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methanol
CID 166141736
tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171769665
4-[[1-[[4-[(5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine
CID 176703831
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 3-[6,8-difluoro-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170624113
tert-butyl 3-[7-bromo-6-fluoro-8-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170926095
tert-butyl 3-[7-bromo-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-prop-1-en-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170926019
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
2-amino-1'-[5-cyano-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 170601454
(2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 138610942
2-[4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 155344658

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (1S,4S)-5-[2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid (CID 170315041) is (1S,4S)-5-[2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-5-[2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (1S,4S)-5-[2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)N1C[C@@H]2CC[C@H]1CN2c1nc(OCC2(CN3CCOCC3)CC2)nc2c1CCNC2.
What is the InChIKey of (1S,4S)-5-[2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is OHCOGCVVCSQQNM-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H34N6O4/c30-22(31)29-13-16-1-2-17(29)12-28(16)20-18-3-6-24-11-19(18)25-21(26-20)33-15-23(4-5-23)14-27-7-9-32-10-8-27/h16-17,24H,1-15H2,(H,30,31)/t16-,17-/m0/s1.
What are the key properties of (1S,4S)-5-[2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid?
(1S,4S)-5-[2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 458.56 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 170315041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).