10-(4-phenylpiperazin-1-yl)decyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate

C35H52N2O3 — CID 57395699

IUPAC10-(4-phenylpiperazin-1-yl)decyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
SMILESC=C(C(=O)OCCCCCCCCCCN1CCN(c2ccccc2)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1
InChIInChI=1S/C35H52N2O3/c1-27-17-18-30(25-33-29(3)34(38)26-32(27)33)28(2)35(39)40-24-14-9-7-5-4-6-8-13-19-36-20-22-37(23-21-36)31-15-11-10-12-16-31/h10-12,15-16,27,30,32H,2,4-9,13-14,17-26H2,1,3H3/t27-,30+,32-/m0/s1
InChIKeyPBXBEUSOWKQBQR-KUYURNMDSA-N
MW548.81 g/mol
LogP7.37
Rot. Bonds14

About 10-(4-phenylpiperazin-1-yl)decyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate

10-(4-phenylpiperazin-1-yl)decyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate (PubChem CID 57395699) has the molecular formula C35H52N2O3 and a molecular weight of 548.81 g/mol. Its IUPAC name is 10-(4-phenylpiperazin-1-yl)decyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate.

Molecular Properties

Compound Name10-(4-phenylpiperazin-1-yl)decyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
PubChem CID57395699
Molecular FormulaC35H52N2O3
Molecular Weight548.81 g/mol
Exact Mass548.40
IUPAC Name10-(4-phenylpiperazin-1-yl)decyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
SMILESC=C(C(=O)OCCCCCCCCCCN1CCN(c2ccccc2)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1
InChIInChI=1S/C35H52N2O3/c1-27-17-18-30(25-33-29(3)34(38)26-32(27)33)28(2)35(39)40-24-14-9-7-5-4-6-8-13-19-36-20-22-37(23-21-36)31-15-11-10-12-16-31/h10-12,15-16,27,30,32H,2,4-9,13-14,17-26H2,1,3H3/t27-,30+,32-/m0/s1
InChIKeyPBXBEUSOWKQBQR-KUYURNMDSA-N
XLogP7.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(4-phenylpiperazin-1-yl)decyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
The IUPAC name of 10-(4-phenylpiperazin-1-yl)decyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate (CID 57395699) is 10-(4-phenylpiperazin-1-yl)decyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate.
What is the SMILES notation for 10-(4-phenylpiperazin-1-yl)decyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
The canonical SMILES for 10-(4-phenylpiperazin-1-yl)decyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate is C=C(C(=O)OCCCCCCCCCCN1CCN(c2ccccc2)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1.
What is the InChIKey of 10-(4-phenylpiperazin-1-yl)decyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
The InChIKey is PBXBEUSOWKQBQR-KUYURNMDSA-N. The full InChI is InChI=1S/C35H52N2O3/c1-27-17-18-30(25-33-29(3)34(38)26-32(27)33)28(2)35(39)40-24-14-9-7-5-4-6-8-13-19-36-20-22-37(23-21-36)31-15-11-10-12-16-31/h10-12,15-16,27,30,32H,2,4-9,13-14,17-26H2,1,3H3/t27-,30+,32-/m0/s1.
What are the key properties of 10-(4-phenylpiperazin-1-yl)decyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
10-(4-phenylpiperazin-1-yl)decyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate has a molecular weight of 548.81 g/mol, XLogP of 7.37, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-phenylpiperazin-1-yl)decyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate is sourced from PubChem (CID 57395699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).