(1S,9S)-6-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid

C30H37N7O5 — CID 175200411

IUPAC(1S,9S)-6-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
SMILESCN1CCCC1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)C[C@H]1C[C@@H]2N(C(=O)O)C1
InChIInChI=1S/C30H37N7O5/c1-34-11-5-8-23(34)19-41-28-32-26-24(14-21-15-25(26)37(16-21)29(38)39)27(33-28)35-12-13-36(22(17-35)9-10-31)30(40)42-18-20-6-3-2-4-7-20/h2-4,6-7,21-23,25H,5,8-9,11-19H2,1H3,(H,38,39)/t21-,22?,23?,25-/m0/s1
InChIKeyTVXAFRJWUWXYLP-ZAWBEWLZSA-N
MW575.67 g/mol
LogP3.29
Rot. Bonds7

About (1S,9S)-6-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid

(1S,9S)-6-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid (PubChem CID 175200411) has the molecular formula C30H37N7O5 and a molecular weight of 575.67 g/mol. Its IUPAC name is (1S,9S)-6-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid.

Molecular Properties

Compound Name(1S,9S)-6-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
PubChem CID175200411
Molecular FormulaC30H37N7O5
Molecular Weight575.67 g/mol
Exact Mass575.29
IUPAC Name(1S,9S)-6-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
SMILESCN1CCCC1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)C[C@H]1C[C@@H]2N(C(=O)O)C1
InChIInChI=1S/C30H37N7O5/c1-34-11-5-8-23(34)19-41-28-32-26-24(14-21-15-25(26)37(16-21)29(38)39)27(33-28)35-12-13-36(22(17-35)9-10-31)30(40)42-18-20-6-3-2-4-7-20/h2-4,6-7,21-23,25H,5,8-9,11-19H2,1H3,(H,38,39)/t21-,22?,23?,25-/m0/s1
InChIKeyTVXAFRJWUWXYLP-ZAWBEWLZSA-N
XLogP3.29
TPSA135.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.67
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1S,9S)-6-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid with MolForge

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Related Compounds

(1S,9S)-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylsulfinyl-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
CID 175183783
5-amino-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylic acid
CID 167526282
4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 134325896
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-oxo-6,8-dihydro-5H-quinazolin-4-yl]piperazine-1-carboxylate
CID 163270371
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
benzyl (2S)-4-[6-(8-chloronaphthalene-1-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 164900231
benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134340569
benzyl (2S)-4-[6-(2-chloro-5-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 162467082
benzyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175081882
benzyl 2-(cyanomethyl)-4-[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate
CID 175393115
benzyl (2S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 167526360
benzyl (2S)-4-[5-amino-6-[(8-cyclopropylnaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 167526269

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-6-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
The IUPAC name of (1S,9S)-6-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid (CID 175200411) is (1S,9S)-6-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid.
What is the SMILES notation for (1S,9S)-6-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
The canonical SMILES for (1S,9S)-6-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid is CN1CCCC1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)C[C@H]1C[C@@H]2N(C(=O)O)C1.
What is the InChIKey of (1S,9S)-6-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
The InChIKey is TVXAFRJWUWXYLP-ZAWBEWLZSA-N. The full InChI is InChI=1S/C30H37N7O5/c1-34-11-5-8-23(34)19-41-28-32-26-24(14-21-15-25(26)37(16-21)29(38)39)27(33-28)35-12-13-36(22(17-35)9-10-31)30(40)42-18-20-6-3-2-4-7-20/h2-4,6-7,21-23,25H,5,8-9,11-19H2,1H3,(H,38,39)/t21-,22?,23?,25-/m0/s1.
What are the key properties of (1S,9S)-6-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
(1S,9S)-6-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid has a molecular weight of 575.67 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-6-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid is sourced from PubChem (CID 175200411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).