(1R)-2-[(1S)-5-bromo-8-[1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C35H38BrN5O5 — CID 175598525

IUPAC(1R)-2-[(1S)-5-bromo-8-[1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCc1cnnc(N2CCC(Oc3ccc(Br)c4c3[C@@H](CN3Cc5ccccc5C3=O)N(C(=O)C3CCCC[C@H]3C(=O)O)CC4)C2)c1
InChIInChI=1S/C35H38BrN5O5/c1-21-16-31(38-37-17-21)39-14-12-23(19-39)46-30-11-10-28(36)27-13-15-41(34(43)25-8-4-5-9-26(25)35(44)45)29(32(27)30)20-40-18-22-6-2-3-7-24(22)33(40)42/h2-3,6-7,10-11,16-17,23,25-26,29H,4-5,8-9,12-15,18-20H2,1H3,(H,44,45)/t23?,25?,26-,29-/m1/s1
InChIKeySPQCIOITHJJKSC-CHGULSTCSA-N
MW688.62 g/mol
LogP5.18
Rot. Bonds7

About (1R)-2-[(1S)-5-bromo-8-[1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

(1R)-2-[(1S)-5-bromo-8-[1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 175598525) has the molecular formula C35H38BrN5O5 and a molecular weight of 688.62 g/mol. Its IUPAC name is (1R)-2-[(1S)-5-bromo-8-[1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-[(1S)-5-bromo-8-[1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID175598525
Molecular FormulaC35H38BrN5O5
Molecular Weight688.62 g/mol
Exact Mass687.21
IUPAC Name(1R)-2-[(1S)-5-bromo-8-[1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCc1cnnc(N2CCC(Oc3ccc(Br)c4c3[C@@H](CN3Cc5ccccc5C3=O)N(C(=O)C3CCCC[C@H]3C(=O)O)CC4)C2)c1
InChIInChI=1S/C35H38BrN5O5/c1-21-16-31(38-37-17-21)39-14-12-23(19-39)46-30-11-10-28(36)27-13-15-41(34(43)25-8-4-5-9-26(25)35(44)45)29(32(27)30)20-40-18-22-6-2-3-7-24(22)33(40)42/h2-3,6-7,10-11,16-17,23,25-26,29H,4-5,8-9,12-15,18-20H2,1H3,(H,44,45)/t23?,25?,26-,29-/m1/s1
InChIKeySPQCIOITHJJKSC-CHGULSTCSA-N
XLogP5.18
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.62
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R)-2-[(1S)-5-bromo-8-[1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(1S)-5-bromo-8-[1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R)-2-[(1S)-5-bromo-8-[1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 175598525) is (1R)-2-[(1S)-5-bromo-8-[1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R)-2-[(1S)-5-bromo-8-[1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R)-2-[(1S)-5-bromo-8-[1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is Cc1cnnc(N2CCC(Oc3ccc(Br)c4c3[C@@H](CN3Cc5ccccc5C3=O)N(C(=O)C3CCCC[C@H]3C(=O)O)CC4)C2)c1.
What is the InChIKey of (1R)-2-[(1S)-5-bromo-8-[1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is SPQCIOITHJJKSC-CHGULSTCSA-N. The full InChI is InChI=1S/C35H38BrN5O5/c1-21-16-31(38-37-17-21)39-14-12-23(19-39)46-30-11-10-28(36)27-13-15-41(34(43)25-8-4-5-9-26(25)35(44)45)29(32(27)30)20-40-18-22-6-2-3-7-24(22)33(40)42/h2-3,6-7,10-11,16-17,23,25-26,29H,4-5,8-9,12-15,18-20H2,1H3,(H,44,45)/t23?,25?,26-,29-/m1/s1.
What are the key properties of (1R)-2-[(1S)-5-bromo-8-[1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
(1R)-2-[(1S)-5-bromo-8-[1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 688.62 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(1S)-5-bromo-8-[1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175598525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).