benzyl N-[1-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyl]piperidin-4-yl]carbamate

C28H36N2O4 — CID 172907431

IUPACbenzyl N-[1-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyl]piperidin-4-yl]carbamate
SMILESC=C(C(=O)N1CCC(NC(=O)OCc2ccccc2)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1
InChIInChI=1S/C28H36N2O4/c1-18-9-10-22(15-25-20(3)26(31)16-24(18)25)19(2)27(32)30-13-11-23(12-14-30)29-28(33)34-17-21-7-5-4-6-8-21/h4-8,18,22-24H,2,9-17H2,1,3H3,(H,29,33)/t18-,22+,24-/m0/s1
InChIKeyBMRQSVDENNVMDR-ANJVHQHFSA-N
MW464.61 g/mol
LogP4.80
Rot. Bonds5

About benzyl N-[1-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyl]piperidin-4-yl]carbamate

benzyl N-[1-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyl]piperidin-4-yl]carbamate (PubChem CID 172907431) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is benzyl N-[1-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyl]piperidin-4-yl]carbamate
PubChem CID172907431
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Namebenzyl N-[1-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyl]piperidin-4-yl]carbamate
SMILESC=C(C(=O)N1CCC(NC(=O)OCc2ccccc2)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1
InChIInChI=1S/C28H36N2O4/c1-18-9-10-22(15-25-20(3)26(31)16-24(18)25)19(2)27(32)30-13-11-23(12-14-30)29-28(33)34-17-21-7-5-4-6-8-21/h4-8,18,22-24H,2,9-17H2,1,3H3,(H,29,33)/t18-,22+,24-/m0/s1
InChIKeyBMRQSVDENNVMDR-ANJVHQHFSA-N
XLogP4.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl N-[1-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyl]piperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyl]piperidin-4-yl]carbamate?
The IUPAC name of benzyl N-[1-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyl]piperidin-4-yl]carbamate (CID 172907431) is benzyl N-[1-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyl]piperidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[1-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyl]piperidin-4-yl]carbamate is C=C(C(=O)N1CCC(NC(=O)OCc2ccccc2)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1.
What is the InChIKey of benzyl N-[1-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyl]piperidin-4-yl]carbamate?
The InChIKey is BMRQSVDENNVMDR-ANJVHQHFSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-18-9-10-22(15-25-20(3)26(31)16-24(18)25)19(2)27(32)30-13-11-23(12-14-30)29-28(33)34-17-21-7-5-4-6-8-21/h4-8,18,22-24H,2,9-17H2,1,3H3,(H,29,33)/t18-,22+,24-/m0/s1.
What are the key properties of benzyl N-[1-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyl]piperidin-4-yl]carbamate?
benzyl N-[1-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyl]piperidin-4-yl]carbamate has a molecular weight of 464.61 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 172907431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).