[4-[(dimethylamino)methyl]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C45H57N5O4 — CID 121453711

IUPAC[4-[(dimethylamino)methyl]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCCN(CCCC)C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2ccc(CN(C)C)cc2)CC3)n(C)c1C
InChIInChI=1S/C45H57N5O4/c1-8-10-21-48(22-11-9-2)43(51)39-27-42(47(7)32(39)4)40-25-35-20-23-49(45(53)54-38-18-16-33(17-19-38)28-46(5)6)29-37(35)26-41(40)44(52)50-30-36-15-13-12-14-34(36)24-31(50)3/h12-19,25-27,31H,8-11,20-24,28-30H2,1-7H3/t31-/m1/s1
InChIKeyAKYSIJWCQQFHMW-WJOKGBTCSA-N
MW731.98 g/mol
LogP8.25
Rot. Bonds12

About [4-[(dimethylamino)methyl]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

[4-[(dimethylamino)methyl]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121453711) has the molecular formula C45H57N5O4 and a molecular weight of 731.98 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[4-[(dimethylamino)methyl]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID121453711
Molecular FormulaC45H57N5O4
Molecular Weight731.98 g/mol
Exact Mass731.44
IUPAC Name[4-[(dimethylamino)methyl]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCCN(CCCC)C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2ccc(CN(C)C)cc2)CC3)n(C)c1C
InChIInChI=1S/C45H57N5O4/c1-8-10-21-48(22-11-9-2)43(51)39-27-42(47(7)32(39)4)40-25-35-20-23-49(45(53)54-38-18-16-33(17-19-38)28-46(5)6)29-37(35)26-41(40)44(52)50-30-36-15-13-12-14-34(36)24-31(50)3/h12-19,25-27,31H,8-11,20-24,28-30H2,1-7H3/t31-/m1/s1
InChIKeyAKYSIJWCQQFHMW-WJOKGBTCSA-N
XLogP8.25
TPSA78.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.98
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(dimethylamino)methyl]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(dimethylamino)methyl]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [4-[(dimethylamino)methyl]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121453711) is [4-[(dimethylamino)methyl]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [4-[(dimethylamino)methyl]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [4-[(dimethylamino)methyl]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCCN(CCCC)C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2ccc(CN(C)C)cc2)CC3)n(C)c1C.
What is the InChIKey of [4-[(dimethylamino)methyl]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is AKYSIJWCQQFHMW-WJOKGBTCSA-N. The full InChI is InChI=1S/C45H57N5O4/c1-8-10-21-48(22-11-9-2)43(51)39-27-42(47(7)32(39)4)40-25-35-20-23-49(45(53)54-38-18-16-33(17-19-38)28-46(5)6)29-37(35)26-41(40)44(52)50-30-36-15-13-12-14-34(36)24-31(50)3/h12-19,25-27,31H,8-11,20-24,28-30H2,1-7H3/t31-/m1/s1.
What are the key properties of [4-[(dimethylamino)methyl]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[4-[(dimethylamino)methyl]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 731.98 g/mol, XLogP of 8.25, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dimethylamino)methyl]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121453711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).