cis-(1S,2R)-2-[5-chloro-8-[(1-methylbenzotriazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C29H32ClN5O5 — CID 170100006

IUPACcis-(1S,2R)-2-[5-chloro-8-[(1-methylbenzotriazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCn1nnc2cc(COc3ccc(Cl)c4c3C(N3CCCC3=O)N(C(=O)[C@@H]3CCCC[C@@H]3C(=O)O)CC4)ccc21
InChIInChI=1S/C29H32ClN5O5/c1-33-23-10-8-17(15-22(23)31-32-33)16-40-24-11-9-21(30)20-12-14-35(27(26(20)24)34-13-4-7-25(34)36)28(37)18-5-2-3-6-19(18)29(38)39/h8-11,15,18-19,27H,2-7,12-14,16H2,1H3,(H,38,39)/t18-,19+,27?/m1/s1
InChIKeyMTPQCKHHTVARCE-ZEOWUOGYSA-N
MW566.06 g/mol
LogP4.10
Rot. Bonds6

About cis-(1S,2R)-2-[5-chloro-8-[(1-methylbenzotriazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[5-chloro-8-[(1-methylbenzotriazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 170100006) has the molecular formula C29H32ClN5O5 and a molecular weight of 566.06 g/mol. Its IUPAC name is cis-(1S,2R)-2-[5-chloro-8-[(1-methylbenzotriazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[5-chloro-8-[(1-methylbenzotriazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID170100006
Molecular FormulaC29H32ClN5O5
Molecular Weight566.06 g/mol
Exact Mass565.21
IUPAC Namecis-(1S,2R)-2-[5-chloro-8-[(1-methylbenzotriazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCn1nnc2cc(COc3ccc(Cl)c4c3C(N3CCCC3=O)N(C(=O)[C@@H]3CCCC[C@@H]3C(=O)O)CC4)ccc21
InChIInChI=1S/C29H32ClN5O5/c1-33-23-10-8-17(15-22(23)31-32-33)16-40-24-11-9-21(30)20-12-14-35(27(26(20)24)34-13-4-7-25(34)36)28(37)18-5-2-3-6-19(18)29(38)39/h8-11,15,18-19,27H,2-7,12-14,16H2,1H3,(H,38,39)/t18-,19+,27?/m1/s1
InChIKeyMTPQCKHHTVARCE-ZEOWUOGYSA-N
XLogP4.10
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.06
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[5-chloro-8-[(1-methylbenzotriazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[5-chloro-8-[(1-methylbenzotriazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 170100006) is cis-(1S,2R)-2-[5-chloro-8-[(1-methylbenzotriazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[5-chloro-8-[(1-methylbenzotriazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[5-chloro-8-[(1-methylbenzotriazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is Cn1nnc2cc(COc3ccc(Cl)c4c3C(N3CCCC3=O)N(C(=O)[C@@H]3CCCC[C@@H]3C(=O)O)CC4)ccc21.
What is the InChIKey of cis-(1S,2R)-2-[5-chloro-8-[(1-methylbenzotriazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is MTPQCKHHTVARCE-ZEOWUOGYSA-N. The full InChI is InChI=1S/C29H32ClN5O5/c1-33-23-10-8-17(15-22(23)31-32-33)16-40-24-11-9-21(30)20-12-14-35(27(26(20)24)34-13-4-7-25(34)36)28(37)18-5-2-3-6-19(18)29(38)39/h8-11,15,18-19,27H,2-7,12-14,16H2,1H3,(H,38,39)/t18-,19+,27?/m1/s1.
What are the key properties of cis-(1S,2R)-2-[5-chloro-8-[(1-methylbenzotriazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[5-chloro-8-[(1-methylbenzotriazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 566.06 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[5-chloro-8-[(1-methylbenzotriazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170100006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).