1-N-[1-(dimethylamino)-3-phenylpropan-2-yl]-5-[3-[[(3S,4R,7S)-2-hydroxy-4-(hydroxymethyl)-2-methyl-7-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-5-oxa-6-azaspiro[2.4]heptan-6-yl]methyl]-2-methoxyphenyl]-3-N-methoxy-3-N-methylbenzene-1,3-dicarboxamide

C47H63N5O8 — CID 143635306

IUPAC1-N-[1-(dimethylamino)-3-phenylpropan-2-yl]-5-[3-[[(3S,4R,7S)-2-hydroxy-4-(hydroxymethyl)-2-methyl-7-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-5-oxa-6-azaspiro[2.4]heptan-6-yl]methyl]-2-methoxyphenyl]-3-N-methoxy-3-N-methylbenzene-1,3-dicarboxamide
SMILESCOc1c(CN2O[C@@H](CO)[C@]3(CC3(C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NC(Cc2ccccc2)CN(C)C)cc(C(=O)N(C)OC)c1
InChIInChI=1S/C47H63N5O8/c1-28-37-22-34(45(37,2)3)23-38(28)49-43(55)41-47(27-46(47,4)57)39(26-53)60-52(41)24-30-16-13-17-36(40(30)58-8)31-19-32(21-33(20-31)44(56)51(7)59-9)42(54)48-35(25-50(5)6)18-29-14-11-10-12-15-29/h10-17,19-21,28,34-35,37-39,41,53,57H,18,22-27H2,1-9H3,(H,48,54)(H,49,55)/t28-,34+,35?,37-,38-,39-,41+,46?,47+/m0/s1
InChIKeyNRNWOYAJFMZPGX-ZZOHNMBSSA-N
MW826.05 g/mol
LogP4.70
Rot. Bonds15

About 1-N-[1-(dimethylamino)-3-phenylpropan-2-yl]-5-[3-[[(3S,4R,7S)-2-hydroxy-4-(hydroxymethyl)-2-methyl-7-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-5-oxa-6-azaspiro[2.4]heptan-6-yl]methyl]-2-methoxyphenyl]-3-N-methoxy-3-N-methylbenzene-1,3-dicarboxamide

1-N-[1-(dimethylamino)-3-phenylpropan-2-yl]-5-[3-[[(3S,4R,7S)-2-hydroxy-4-(hydroxymethyl)-2-methyl-7-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-5-oxa-6-azaspiro[2.4]heptan-6-yl]methyl]-2-methoxyphenyl]-3-N-methoxy-3-N-methylbenzene-1,3-dicarboxamide (PubChem CID 143635306) has the molecular formula C47H63N5O8 and a molecular weight of 826.05 g/mol. Its IUPAC name is 1-N-[1-(dimethylamino)-3-phenylpropan-2-yl]-5-[3-[[(3S,4R,7S)-2-hydroxy-4-(hydroxymethyl)-2-methyl-7-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-5-oxa-6-azaspiro[2.4]heptan-6-yl]methyl]-2-methoxyphenyl]-3-N-methoxy-3-N-methylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[1-(dimethylamino)-3-phenylpropan-2-yl]-5-[3-[[(3S,4R,7S)-2-hydroxy-4-(hydroxymethyl)-2-methyl-7-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-5-oxa-6-azaspiro[2.4]heptan-6-yl]methyl]-2-methoxyphenyl]-3-N-methoxy-3-N-methylbenzene-1,3-dicarboxamide
PubChem CID143635306
Molecular FormulaC47H63N5O8
Molecular Weight826.05 g/mol
Exact Mass825.47
IUPAC Name1-N-[1-(dimethylamino)-3-phenylpropan-2-yl]-5-[3-[[(3S,4R,7S)-2-hydroxy-4-(hydroxymethyl)-2-methyl-7-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-5-oxa-6-azaspiro[2.4]heptan-6-yl]methyl]-2-methoxyphenyl]-3-N-methoxy-3-N-methylbenzene-1,3-dicarboxamide
SMILESCOc1c(CN2O[C@@H](CO)[C@]3(CC3(C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NC(Cc2ccccc2)CN(C)C)cc(C(=O)N(C)OC)c1
InChIInChI=1S/C47H63N5O8/c1-28-37-22-34(45(37,2)3)23-38(28)49-43(55)41-47(27-46(47,4)57)39(26-53)60-52(41)24-30-16-13-17-36(40(30)58-8)31-19-32(21-33(20-31)44(56)51(7)59-9)42(54)48-35(25-50(5)6)18-29-14-11-10-12-15-29/h10-17,19-21,28,34-35,37-39,41,53,57H,18,22-27H2,1-9H3,(H,48,54)(H,49,55)/t28-,34+,35?,37-,38-,39-,41+,46?,47+/m0/s1
InChIKeyNRNWOYAJFMZPGX-ZZOHNMBSSA-N
XLogP4.70
TPSA153.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500826.05
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-N-[1-(dimethylamino)-3-phenylpropan-2-yl]-5-[3-[[(3S,4R,7S)-2-hydroxy-4-(hydroxymethyl)-2-methyl-7-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-5-oxa-6-azaspiro[2.4]heptan-6-yl]methyl]-2-methoxyphenyl]-3-N-methoxy-3-N-methylbenzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(dimethylamino)-3-phenylpropan-2-yl]-5-[3-[[(3S,4R,7S)-2-hydroxy-4-(hydroxymethyl)-2-methyl-7-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-5-oxa-6-azaspiro[2.4]heptan-6-yl]methyl]-2-methoxyphenyl]-3-N-methoxy-3-N-methylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[1-(dimethylamino)-3-phenylpropan-2-yl]-5-[3-[[(3S,4R,7S)-2-hydroxy-4-(hydroxymethyl)-2-methyl-7-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-5-oxa-6-azaspiro[2.4]heptan-6-yl]methyl]-2-methoxyphenyl]-3-N-methoxy-3-N-methylbenzene-1,3-dicarboxamide (CID 143635306) is 1-N-[1-(dimethylamino)-3-phenylpropan-2-yl]-5-[3-[[(3S,4R,7S)-2-hydroxy-4-(hydroxymethyl)-2-methyl-7-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-5-oxa-6-azaspiro[2.4]heptan-6-yl]methyl]-2-methoxyphenyl]-3-N-methoxy-3-N-methylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[1-(dimethylamino)-3-phenylpropan-2-yl]-5-[3-[[(3S,4R,7S)-2-hydroxy-4-(hydroxymethyl)-2-methyl-7-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-5-oxa-6-azaspiro[2.4]heptan-6-yl]methyl]-2-methoxyphenyl]-3-N-methoxy-3-N-methylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[1-(dimethylamino)-3-phenylpropan-2-yl]-5-[3-[[(3S,4R,7S)-2-hydroxy-4-(hydroxymethyl)-2-methyl-7-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-5-oxa-6-azaspiro[2.4]heptan-6-yl]methyl]-2-methoxyphenyl]-3-N-methoxy-3-N-methylbenzene-1,3-dicarboxamide is COc1c(CN2O[C@@H](CO)[C@]3(CC3(C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NC(Cc2ccccc2)CN(C)C)cc(C(=O)N(C)OC)c1.
What is the InChIKey of 1-N-[1-(dimethylamino)-3-phenylpropan-2-yl]-5-[3-[[(3S,4R,7S)-2-hydroxy-4-(hydroxymethyl)-2-methyl-7-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-5-oxa-6-azaspiro[2.4]heptan-6-yl]methyl]-2-methoxyphenyl]-3-N-methoxy-3-N-methylbenzene-1,3-dicarboxamide?
The InChIKey is NRNWOYAJFMZPGX-ZZOHNMBSSA-N. The full InChI is InChI=1S/C47H63N5O8/c1-28-37-22-34(45(37,2)3)23-38(28)49-43(55)41-47(27-46(47,4)57)39(26-53)60-52(41)24-30-16-13-17-36(40(30)58-8)31-19-32(21-33(20-31)44(56)51(7)59-9)42(54)48-35(25-50(5)6)18-29-14-11-10-12-15-29/h10-17,19-21,28,34-35,37-39,41,53,57H,18,22-27H2,1-9H3,(H,48,54)(H,49,55)/t28-,34+,35?,37-,38-,39-,41+,46?,47+/m0/s1.
What are the key properties of 1-N-[1-(dimethylamino)-3-phenylpropan-2-yl]-5-[3-[[(3S,4R,7S)-2-hydroxy-4-(hydroxymethyl)-2-methyl-7-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-5-oxa-6-azaspiro[2.4]heptan-6-yl]methyl]-2-methoxyphenyl]-3-N-methoxy-3-N-methylbenzene-1,3-dicarboxamide?
1-N-[1-(dimethylamino)-3-phenylpropan-2-yl]-5-[3-[[(3S,4R,7S)-2-hydroxy-4-(hydroxymethyl)-2-methyl-7-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-5-oxa-6-azaspiro[2.4]heptan-6-yl]methyl]-2-methoxyphenyl]-3-N-methoxy-3-N-methylbenzene-1,3-dicarboxamide has a molecular weight of 826.05 g/mol, XLogP of 4.70, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(dimethylamino)-3-phenylpropan-2-yl]-5-[3-[[(3S,4R,7S)-2-hydroxy-4-(hydroxymethyl)-2-methyl-7-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-5-oxa-6-azaspiro[2.4]heptan-6-yl]methyl]-2-methoxyphenyl]-3-N-methoxy-3-N-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 143635306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).