6-[1,5-dimethyl-4-[2-morpholin-4-ylethyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C40H45N5O5 — CID 175232535

IUPAC6-[1,5-dimethyl-4-[2-morpholin-4-ylethyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCc1c(C(=O)N(CCN2CCOCC2)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)O)CC3)n1C
InChIInChI=1S/C40H45N5O5/c1-27-21-29-9-7-8-10-31(29)26-45(27)39(47)36-23-32-25-43(40(48)49)14-13-30(32)22-35(36)37-24-34(28(2)41(37)3)38(46)44(33-11-5-4-6-12-33)16-15-42-17-19-50-20-18-42/h4-12,22-24,27H,13-21,25-26H2,1-3H3,(H,48,49)/t27-/m1/s1
InChIKeyUZFHUMLXGMOMID-HHHXNRCGSA-N
MW675.83 g/mol
LogP5.60
Rot. Bonds7

About 6-[1,5-dimethyl-4-[2-morpholin-4-ylethyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-[1,5-dimethyl-4-[2-morpholin-4-ylethyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 175232535) has the molecular formula C40H45N5O5 and a molecular weight of 675.83 g/mol. Its IUPAC name is 6-[1,5-dimethyl-4-[2-morpholin-4-ylethyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[1,5-dimethyl-4-[2-morpholin-4-ylethyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID175232535
Molecular FormulaC40H45N5O5
Molecular Weight675.83 g/mol
Exact Mass675.34
IUPAC Name6-[1,5-dimethyl-4-[2-morpholin-4-ylethyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCc1c(C(=O)N(CCN2CCOCC2)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)O)CC3)n1C
InChIInChI=1S/C40H45N5O5/c1-27-21-29-9-7-8-10-31(29)26-45(27)39(47)36-23-32-25-43(40(48)49)14-13-30(32)22-35(36)37-24-34(28(2)41(37)3)38(46)44(33-11-5-4-6-12-33)16-15-42-17-19-50-20-18-42/h4-12,22-24,27H,13-21,25-26H2,1-3H3,(H,48,49)/t27-/m1/s1
InChIKeyUZFHUMLXGMOMID-HHHXNRCGSA-N
XLogP5.60
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.83
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[1,5-dimethyl-4-[2-morpholin-4-ylethyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1,5-dimethyl-4-[2-morpholin-4-ylethyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-[1,5-dimethyl-4-[2-morpholin-4-ylethyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 175232535) is 6-[1,5-dimethyl-4-[2-morpholin-4-ylethyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-[1,5-dimethyl-4-[2-morpholin-4-ylethyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-[1,5-dimethyl-4-[2-morpholin-4-ylethyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is Cc1c(C(=O)N(CCN2CCOCC2)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)O)CC3)n1C.
What is the InChIKey of 6-[1,5-dimethyl-4-[2-morpholin-4-ylethyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is UZFHUMLXGMOMID-HHHXNRCGSA-N. The full InChI is InChI=1S/C40H45N5O5/c1-27-21-29-9-7-8-10-31(29)26-45(27)39(47)36-23-32-25-43(40(48)49)14-13-30(32)22-35(36)37-24-34(28(2)41(37)3)38(46)44(33-11-5-4-6-12-33)16-15-42-17-19-50-20-18-42/h4-12,22-24,27H,13-21,25-26H2,1-3H3,(H,48,49)/t27-/m1/s1.
What are the key properties of 6-[1,5-dimethyl-4-[2-morpholin-4-ylethyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-[1,5-dimethyl-4-[2-morpholin-4-ylethyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 675.83 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,5-dimethyl-4-[2-morpholin-4-ylethyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 175232535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).