cyclopentyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C44H51N5O6 — CID 121453250

IUPACcyclopentyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)OC2CCCC2)CC3)n1C
InChIInChI=1S/C44H51N5O6/c1-29-38(42(51)46(3)34-12-14-36(50)15-13-34)25-41(45(29)2)39-23-31-16-17-48(44(53)55-37-10-6-7-11-37)26-33(31)24-40(39)43(52)49-27-32-9-5-4-8-30(32)22-35(49)28-47-18-20-54-21-19-47/h4-5,8-9,12-15,23-25,35,37,50H,6-7,10-11,16-22,26-28H2,1-3H3/t35-/m0/s1
InChIKeyGTPBGVLHCXWJEW-DHUJRADRSA-N
MW745.92 g/mol
LogP6.32
Rot. Bonds7

About cyclopentyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

cyclopentyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121453250) has the molecular formula C44H51N5O6 and a molecular weight of 745.92 g/mol. Its IUPAC name is cyclopentyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namecyclopentyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID121453250
Molecular FormulaC44H51N5O6
Molecular Weight745.92 g/mol
Exact Mass745.38
IUPAC Namecyclopentyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)OC2CCCC2)CC3)n1C
InChIInChI=1S/C44H51N5O6/c1-29-38(42(51)46(3)34-12-14-36(50)15-13-34)25-41(45(29)2)39-23-31-16-17-48(44(53)55-37-10-6-7-11-37)26-33(31)24-40(39)43(52)49-27-32-9-5-4-8-30(32)22-35(49)28-47-18-20-54-21-19-47/h4-5,8-9,12-15,23-25,35,37,50H,6-7,10-11,16-22,26-28H2,1-3H3/t35-/m0/s1
InChIKeyGTPBGVLHCXWJEW-DHUJRADRSA-N
XLogP6.32
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.92
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze cyclopentyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-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 cyclopentyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of cyclopentyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121453250) is cyclopentyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for cyclopentyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for cyclopentyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)OC2CCCC2)CC3)n1C.
What is the InChIKey of cyclopentyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GTPBGVLHCXWJEW-DHUJRADRSA-N. The full InChI is InChI=1S/C44H51N5O6/c1-29-38(42(51)46(3)34-12-14-36(50)15-13-34)25-41(45(29)2)39-23-31-16-17-48(44(53)55-37-10-6-7-11-37)26-33(31)24-40(39)43(52)49-27-32-9-5-4-8-30(32)22-35(49)28-47-18-20-54-21-19-47/h4-5,8-9,12-15,23-25,35,37,50H,6-7,10-11,16-22,26-28H2,1-3H3/t35-/m0/s1.
What are the key properties of cyclopentyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
cyclopentyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 745.92 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121453250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).