5-[2-[(3S)-3-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-chlorophenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide

C41H44ClN7O4 — CID 112500299

IUPAC5-[2-[(3S)-3-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-chlorophenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnn(C)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCN3CCOC[C@@H]3C2)n1C
InChIInChI=1S/C41H44ClN7O4/c1-27-37(41(52)49(33-21-43-44(2)23-33)31-9-11-35(50)12-10-31)20-39(45(27)3)38-19-30(42)8-13-36(38)40(51)48-22-29-7-5-4-6-28(29)18-32(48)24-46-14-15-47-16-17-53-26-34(47)25-46/h4-13,19-21,23,32,34,50H,14-18,22,24-26H2,1-3H3/t32-,34-/m0/s1
InChIKeyOSMMZUVYLQLXOG-TWJUONSBSA-N
MW734.30 g/mol
LogP5.66
Rot. Bonds7

About 5-[2-[(3S)-3-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-chlorophenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide

5-[2-[(3S)-3-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-chlorophenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide (PubChem CID 112500299) has the molecular formula C41H44ClN7O4 and a molecular weight of 734.30 g/mol. Its IUPAC name is 5-[2-[(3S)-3-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-chlorophenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[(3S)-3-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-chlorophenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide
PubChem CID112500299
Molecular FormulaC41H44ClN7O4
Molecular Weight734.30 g/mol
Exact Mass733.31
IUPAC Name5-[2-[(3S)-3-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-chlorophenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnn(C)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCN3CCOC[C@@H]3C2)n1C
InChIInChI=1S/C41H44ClN7O4/c1-27-37(41(52)49(33-21-43-44(2)23-33)31-9-11-35(50)12-10-31)20-39(45(27)3)38-19-30(42)8-13-36(38)40(51)48-22-29-7-5-4-6-28(29)18-32(48)24-46-14-15-47-16-17-53-26-34(47)25-46/h4-13,19-21,23,32,34,50H,14-18,22,24-26H2,1-3H3/t32-,34-/m0/s1
InChIKeyOSMMZUVYLQLXOG-TWJUONSBSA-N
XLogP5.66
TPSA99.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.30
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[2-[(3S)-3-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-chlorophenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S)-3-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-chlorophenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide?
The IUPAC name of 5-[2-[(3S)-3-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-chlorophenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide (CID 112500299) is 5-[2-[(3S)-3-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-chlorophenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-[(3S)-3-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-chlorophenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-[(3S)-3-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-chlorophenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccc(O)cc2)c2cnn(C)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCN3CCOC[C@@H]3C2)n1C.
What is the InChIKey of 5-[2-[(3S)-3-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-chlorophenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide?
The InChIKey is OSMMZUVYLQLXOG-TWJUONSBSA-N. The full InChI is InChI=1S/C41H44ClN7O4/c1-27-37(41(52)49(33-21-43-44(2)23-33)31-9-11-35(50)12-10-31)20-39(45(27)3)38-19-30(42)8-13-36(38)40(51)48-22-29-7-5-4-6-28(29)18-32(48)24-46-14-15-47-16-17-53-26-34(47)25-46/h4-13,19-21,23,32,34,50H,14-18,22,24-26H2,1-3H3/t32-,34-/m0/s1.
What are the key properties of 5-[2-[(3S)-3-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-chlorophenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide?
5-[2-[(3S)-3-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-chlorophenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide has a molecular weight of 734.30 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3S)-3-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-chlorophenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 112500299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).