N-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide

C39H40N6O5 — CID 112500344

IUPACN-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide
SMILESCOc1ncc(N(C(=O)c2cc(-c3ccccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)cn1
InChIInChI=1S/C39H40N6O5/c1-26-35(38(48)45(29-12-14-32(46)15-13-29)31-22-40-39(49-3)41-23-31)21-36(42(26)2)33-10-6-7-11-34(33)37(47)44-24-28-9-5-4-8-27(28)20-30(44)25-43-16-18-50-19-17-43/h4-15,21-23,30,46H,16-20,24-25H2,1-3H3/t30-/m0/s1
InChIKeyCIRUBHGVNNRXDV-PMERELPUSA-N
MW672.79 g/mol
LogP5.38
Rot. Bonds8

About N-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide

N-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide (PubChem CID 112500344) has the molecular formula C39H40N6O5 and a molecular weight of 672.79 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide
PubChem CID112500344
Molecular FormulaC39H40N6O5
Molecular Weight672.79 g/mol
Exact Mass672.31
IUPAC NameN-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide
SMILESCOc1ncc(N(C(=O)c2cc(-c3ccccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)cn1
InChIInChI=1S/C39H40N6O5/c1-26-35(38(48)45(29-12-14-32(46)15-13-29)31-22-40-39(49-3)41-23-31)21-36(42(26)2)33-10-6-7-11-34(33)37(47)44-24-28-9-5-4-8-27(28)20-30(44)25-43-16-18-50-19-17-43/h4-15,21-23,30,46H,16-20,24-25H2,1-3H3/t30-/m0/s1
InChIKeyCIRUBHGVNNRXDV-PMERELPUSA-N
XLogP5.38
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide (CID 112500344) is N-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide is COc1ncc(N(C(=O)c2cc(-c3ccccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)cn1.
What is the InChIKey of N-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide?
The InChIKey is CIRUBHGVNNRXDV-PMERELPUSA-N. The full InChI is InChI=1S/C39H40N6O5/c1-26-35(38(48)45(29-12-14-32(46)15-13-29)31-22-40-39(49-3)41-23-31)21-36(42(26)2)33-10-6-7-11-34(33)37(47)44-24-28-9-5-4-8-27(28)20-30(44)25-43-16-18-50-19-17-43/h4-15,21-23,30,46H,16-20,24-25H2,1-3H3/t30-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide?
N-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide has a molecular weight of 672.79 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 112500344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).