methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C28H48N2O4 — CID 70694613

IUPACmethyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC[C@H](C)CCOC(=O)CN1CCN(C)CC1
InChIInChI=1S/C28H48N2O4/c1-21(12-19-34-25(31)20-30-17-15-29(5)16-18-30)8-10-23-22(2)9-11-24-27(23,3)13-7-14-28(24,4)26(32)33-6/h21,23-24H,2,7-20H2,1,3-6H3/t21-,23-,24+,27+,28-/m0/s1
InChIKeyNLFVUTPWEQFMNY-BOLGFTMLSA-N
MW476.70 g/mol
LogP4.54
Rot. Bonds9

About methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 70694613) has the molecular formula C28H48N2O4 and a molecular weight of 476.70 g/mol. Its IUPAC name is methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID70694613
Molecular FormulaC28H48N2O4
Molecular Weight476.70 g/mol
Exact Mass476.36
IUPAC Namemethyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC[C@H](C)CCOC(=O)CN1CCN(C)CC1
InChIInChI=1S/C28H48N2O4/c1-21(12-19-34-25(31)20-30-17-15-29(5)16-18-30)8-10-23-22(2)9-11-24-27(23,3)13-7-14-28(24,4)26(32)33-6/h21,23-24H,2,7-20H2,1,3-6H3/t21-,23-,24+,27+,28-/m0/s1
InChIKeyNLFVUTPWEQFMNY-BOLGFTMLSA-N
XLogP4.54
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.70
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 70694613) is methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC[C@H](C)CCOC(=O)CN1CCN(C)CC1.
What is the InChIKey of methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is NLFVUTPWEQFMNY-BOLGFTMLSA-N. The full InChI is InChI=1S/C28H48N2O4/c1-21(12-19-34-25(31)20-30-17-15-29(5)16-18-30)8-10-23-22(2)9-11-24-27(23,3)13-7-14-28(24,4)26(32)33-6/h21,23-24H,2,7-20H2,1,3-6H3/t21-,23-,24+,27+,28-/m0/s1.
What are the key properties of methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 476.70 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 70694613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).