(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(3S)-6-methylidene-2-oxopiperidin-3-yl]carbamoyl]phenoxy]propan-1-olate

C28H39N2O5- — CID 176697191

IUPAC(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(3S)-6-methylidene-2-oxopiperidin-3-yl]carbamoyl]phenoxy]propan-1-olate
SMILESC=C1CC[C@H](NC(=O)c2ccc(O[C@@H]([O-])[C@H](C)[C@@H]3CC[C@@H](C)[C@@H]4CCC(C)OCC34)cc2)C(=O)N1
InChIInChI=1S/C28H39N2O5/c1-16-5-12-23(24-15-34-18(3)7-13-22(16)24)19(4)28(33)35-21-10-8-20(9-11-21)26(31)30-25-14-6-17(2)29-27(25)32/h8-11,16,18-19,22-25,28H,2,5-7,12-15H2,1,3-4H3,(H,29,32)(H,30,31)/q-1/t16-,18?,19-,22+,23+,24?,25+,28-/m1/s1
InChIKeyVYZZTPNMKYSTOV-SIUSAGEFSA-N
MW483.63 g/mol
LogP3.39
Rot. Bonds6

About (1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(3S)-6-methylidene-2-oxopiperidin-3-yl]carbamoyl]phenoxy]propan-1-olate

(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(3S)-6-methylidene-2-oxopiperidin-3-yl]carbamoyl]phenoxy]propan-1-olate (PubChem CID 176697191) has the molecular formula C28H39N2O5- and a molecular weight of 483.63 g/mol. Its IUPAC name is (1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(3S)-6-methylidene-2-oxopiperidin-3-yl]carbamoyl]phenoxy]propan-1-olate.

Molecular Properties

Compound Name(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(3S)-6-methylidene-2-oxopiperidin-3-yl]carbamoyl]phenoxy]propan-1-olate
PubChem CID176697191
Molecular FormulaC28H39N2O5-
Molecular Weight483.63 g/mol
Exact Mass483.29
IUPAC Name(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(3S)-6-methylidene-2-oxopiperidin-3-yl]carbamoyl]phenoxy]propan-1-olate
SMILESC=C1CC[C@H](NC(=O)c2ccc(O[C@@H]([O-])[C@H](C)[C@@H]3CC[C@@H](C)[C@@H]4CCC(C)OCC34)cc2)C(=O)N1
InChIInChI=1S/C28H39N2O5/c1-16-5-12-23(24-15-34-18(3)7-13-22(16)24)19(4)28(33)35-21-10-8-20(9-11-21)26(31)30-25-14-6-17(2)29-27(25)32/h8-11,16,18-19,22-25,28H,2,5-7,12-15H2,1,3-4H3,(H,29,32)(H,30,31)/q-1/t16-,18?,19-,22+,23+,24?,25+,28-/m1/s1
InChIKeyVYZZTPNMKYSTOV-SIUSAGEFSA-N
XLogP3.39
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(3S)-6-methylidene-2-oxopiperidin-3-yl]carbamoyl]phenoxy]propan-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(3S)-6-methylidene-2-oxopiperidin-3-yl]carbamoyl]phenoxy]propan-1-olate?
The IUPAC name of (1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(3S)-6-methylidene-2-oxopiperidin-3-yl]carbamoyl]phenoxy]propan-1-olate (CID 176697191) is (1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(3S)-6-methylidene-2-oxopiperidin-3-yl]carbamoyl]phenoxy]propan-1-olate.
What is the SMILES notation for (1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(3S)-6-methylidene-2-oxopiperidin-3-yl]carbamoyl]phenoxy]propan-1-olate?
The canonical SMILES for (1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(3S)-6-methylidene-2-oxopiperidin-3-yl]carbamoyl]phenoxy]propan-1-olate is C=C1CC[C@H](NC(=O)c2ccc(O[C@@H]([O-])[C@H](C)[C@@H]3CC[C@@H](C)[C@@H]4CCC(C)OCC34)cc2)C(=O)N1.
What is the InChIKey of (1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(3S)-6-methylidene-2-oxopiperidin-3-yl]carbamoyl]phenoxy]propan-1-olate?
The InChIKey is VYZZTPNMKYSTOV-SIUSAGEFSA-N. The full InChI is InChI=1S/C28H39N2O5/c1-16-5-12-23(24-15-34-18(3)7-13-22(16)24)19(4)28(33)35-21-10-8-20(9-11-21)26(31)30-25-14-6-17(2)29-27(25)32/h8-11,16,18-19,22-25,28H,2,5-7,12-15H2,1,3-4H3,(H,29,32)(H,30,31)/q-1/t16-,18?,19-,22+,23+,24?,25+,28-/m1/s1.
What are the key properties of (1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(3S)-6-methylidene-2-oxopiperidin-3-yl]carbamoyl]phenoxy]propan-1-olate?
(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(3S)-6-methylidene-2-oxopiperidin-3-yl]carbamoyl]phenoxy]propan-1-olate has a molecular weight of 483.63 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(3S)-6-methylidene-2-oxopiperidin-3-yl]carbamoyl]phenoxy]propan-1-olate is sourced from PubChem (CID 176697191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).