(2S)-6-methoxy-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid

C20H28N2O6 — CID 129395920

IUPAC(2S)-6-methoxy-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCOc1cc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)c1)O[C@H](C(=O)O)CC2
InChIInChI=1S/C20H28N2O6/c1-20(2,3)28-19(25)22-9-7-21(8-10-22)15-12-14(26-4)11-13-5-6-16(18(23)24)27-17(13)15/h11-12,16H,5-10H2,1-4H3,(H,23,24)/t16-/m0/s1
InChIKeyQWHVXPHGOFZHAF-INIZCTEOSA-N
MW392.45 g/mol
LogP2.53
Rot. Bonds3

About (2S)-6-methoxy-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid

(2S)-6-methoxy-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 129395920) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is (2S)-6-methoxy-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-methoxy-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID129395920
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name(2S)-6-methoxy-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCOc1cc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)c1)O[C@H](C(=O)O)CC2
InChIInChI=1S/C20H28N2O6/c1-20(2,3)28-19(25)22-9-7-21(8-10-22)15-12-14(26-4)11-13-5-6-16(18(23)24)27-17(13)15/h11-12,16H,5-10H2,1-4H3,(H,23,24)/t16-/m0/s1
InChIKeyQWHVXPHGOFZHAF-INIZCTEOSA-N
XLogP2.53
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-hydroxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 143452452
tert-butyl 4-(2,5-dimethoxyphenyl)piperazine-1-carboxylate
CID 113077843
tert-butyl 4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 68976025
tert-butyl 4-[2-fluoro-4-(6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazine-1-carboxylate
CID 171785525
(2S)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 70048394
tert-butyl (3R)-1-ethyl-8-methoxy-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate
CID 23558898
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
tert-butyl 4-(2-amino-5-cyclopropyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 165132372
tert-butyl 4-[(1R)-3-methoxycyclopent-2-en-1-yl]piperazine-1-carboxylate
CID 153468131
tert-butyl 4-[4-[6-hydroxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazine-1-carboxylate
CID 171785575
tert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 155220782
6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 22557211

Frequently Asked Questions

What is the IUPAC name of (2S)-6-methoxy-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of (2S)-6-methoxy-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 129395920) is (2S)-6-methoxy-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for (2S)-6-methoxy-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for (2S)-6-methoxy-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid is COc1cc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)c1)O[C@H](C(=O)O)CC2.
What is the InChIKey of (2S)-6-methoxy-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is QWHVXPHGOFZHAF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-20(2,3)28-19(25)22-9-7-21(8-10-22)15-12-14(26-4)11-13-5-6-16(18(23)24)27-17(13)15/h11-12,16H,5-10H2,1-4H3,(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-6-methoxy-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid?
(2S)-6-methoxy-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 392.45 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-methoxy-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 129395920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).