(2S)-2-(cyanomethyl)-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C22H31N7O4 — CID 138610986

IUPAC(2S)-2-(cyanomethyl)-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESN#CC[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c2CCNC3)CCN1C(=O)O
InChIInChI=1S/C22H31N7O4/c23-4-2-15-12-28(7-8-29(15)22(30)31)20-18-3-5-24-11-19(18)25-21(26-20)32-9-1-6-27-13-17-10-16(27)14-33-17/h15-17,24H,1-3,5-14H2,(H,30,31)/t15-,16-,17-/m0/s1
InChIKeyKSULQSXAMKWDNR-ULQDDVLXSA-N
MW457.54 g/mol
LogP0.45
Rot. Bonds7

About (2S)-2-(cyanomethyl)-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

(2S)-2-(cyanomethyl)-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 138610986) has the molecular formula C22H31N7O4 and a molecular weight of 457.54 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(cyanomethyl)-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
PubChem CID138610986
Molecular FormulaC22H31N7O4
Molecular Weight457.54 g/mol
Exact Mass457.24
IUPAC Name(2S)-2-(cyanomethyl)-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESN#CC[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c2CCNC3)CCN1C(=O)O
InChIInChI=1S/C22H31N7O4/c23-4-2-15-12-28(7-8-29(15)22(30)31)20-18-3-5-24-11-19(18)25-21(26-20)32-9-1-6-27-13-17-10-16(27)14-33-17/h15-17,24H,1-3,5-14H2,(H,30,31)/t15-,16-,17-/m0/s1
InChIKeyKSULQSXAMKWDNR-ULQDDVLXSA-N
XLogP0.45
TPSA127.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-(cyanomethyl)-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

2-[4-[7-naphthalen-1-yl-2-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155124658
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 138611130
benzyl (2S)-4-[7-chloro-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 155211266
tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 166064503
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 140851700
2-[1-[7-naphthalen-1-yl-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile
CID 158525505
4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 174219895
benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155630194
(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylic acid
CID 175780547
tert-butyl 2-(isocyanomethyl)-4-[2-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 140851378
(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 147730753
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]but-2-enoyl]piperazin-2-yl]acetonitrile
CID 176509807

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyanomethyl)-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-(cyanomethyl)-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 138610986) is (2S)-2-(cyanomethyl)-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(cyanomethyl)-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(cyanomethyl)-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is N#CC[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c2CCNC3)CCN1C(=O)O.
What is the InChIKey of (2S)-2-(cyanomethyl)-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is KSULQSXAMKWDNR-ULQDDVLXSA-N. The full InChI is InChI=1S/C22H31N7O4/c23-4-2-15-12-28(7-8-29(15)22(30)31)20-18-3-5-24-11-19(18)25-21(26-20)32-9-1-6-27-13-17-10-16(27)14-33-17/h15-17,24H,1-3,5-14H2,(H,30,31)/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-2-(cyanomethyl)-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
(2S)-2-(cyanomethyl)-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 457.54 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyanomethyl)-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 138610986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).