1-[(4R,6aS)-4,6a-dimethyl-3-prop-2-enyl-4-propyl-2,3,4a,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[h]isoquinolin-7-yl]-N-[bis[4-(difluoromethoxy)phenyl]methyl]ethenamine

C37H48F4N2O2 — CID 176941725

IUPAC1-[(4R,6aS)-4,6a-dimethyl-3-prop-2-enyl-4-propyl-2,3,4a,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[h]isoquinolin-7-yl]-N-[bis[4-(difluoromethoxy)phenyl]methyl]ethenamine
SMILESC=CCC1NCC2C(CC[C@]3(C)C(C(=C)NC(c4ccc(OC(F)F)cc4)c4ccc(OC(F)F)cc4)CCC23)[C@@]1(C)CCC
InChIInChI=1S/C37H48F4N2O2/c1-6-8-32-37(5,20-7-2)31-19-21-36(4)29(17-18-30(36)28(31)22-42-32)23(3)43-33(24-9-13-26(14-10-24)44-34(38)39)25-11-15-27(16-12-25)45-35(40)41/h6,9-16,28-35,42-43H,1,3,7-8,17-22H2,2,4-5H3/t28?,29?,30?,31?,32?,36-,37-/m1/s1
InChIKeyNECCIPZTSAJVHF-HQMZKYKFSA-N
MW628.80 g/mol
LogP9.50
Rot. Bonds13

About 1-[(4R,6aS)-4,6a-dimethyl-3-prop-2-enyl-4-propyl-2,3,4a,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[h]isoquinolin-7-yl]-N-[bis[4-(difluoromethoxy)phenyl]methyl]ethenamine

1-[(4R,6aS)-4,6a-dimethyl-3-prop-2-enyl-4-propyl-2,3,4a,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[h]isoquinolin-7-yl]-N-[bis[4-(difluoromethoxy)phenyl]methyl]ethenamine (PubChem CID 176941725) has the molecular formula C37H48F4N2O2 and a molecular weight of 628.80 g/mol. Its IUPAC name is 1-[(4R,6aS)-4,6a-dimethyl-3-prop-2-enyl-4-propyl-2,3,4a,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[h]isoquinolin-7-yl]-N-[bis[4-(difluoromethoxy)phenyl]methyl]ethenamine.

Molecular Properties

Compound Name1-[(4R,6aS)-4,6a-dimethyl-3-prop-2-enyl-4-propyl-2,3,4a,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[h]isoquinolin-7-yl]-N-[bis[4-(difluoromethoxy)phenyl]methyl]ethenamine
PubChem CID176941725
Molecular FormulaC37H48F4N2O2
Molecular Weight628.80 g/mol
Exact Mass628.37
IUPAC Name1-[(4R,6aS)-4,6a-dimethyl-3-prop-2-enyl-4-propyl-2,3,4a,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[h]isoquinolin-7-yl]-N-[bis[4-(difluoromethoxy)phenyl]methyl]ethenamine
SMILESC=CCC1NCC2C(CC[C@]3(C)C(C(=C)NC(c4ccc(OC(F)F)cc4)c4ccc(OC(F)F)cc4)CCC23)[C@@]1(C)CCC
InChIInChI=1S/C37H48F4N2O2/c1-6-8-32-37(5,20-7-2)31-19-21-36(4)29(17-18-30(36)28(31)22-42-32)23(3)43-33(24-9-13-26(14-10-24)44-34(38)39)25-11-15-27(16-12-25)45-35(40)41/h6,9-16,28-35,42-43H,1,3,7-8,17-22H2,2,4-5H3/t28?,29?,30?,31?,32?,36-,37-/m1/s1
InChIKeyNECCIPZTSAJVHF-HQMZKYKFSA-N
XLogP9.50
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,6aS)-4,6a-dimethyl-3-prop-2-enyl-4-propyl-2,3,4a,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[h]isoquinolin-7-yl]-N-[bis[4-(difluoromethoxy)phenyl]methyl]ethenamine?
The IUPAC name of 1-[(4R,6aS)-4,6a-dimethyl-3-prop-2-enyl-4-propyl-2,3,4a,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[h]isoquinolin-7-yl]-N-[bis[4-(difluoromethoxy)phenyl]methyl]ethenamine (CID 176941725) is 1-[(4R,6aS)-4,6a-dimethyl-3-prop-2-enyl-4-propyl-2,3,4a,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[h]isoquinolin-7-yl]-N-[bis[4-(difluoromethoxy)phenyl]methyl]ethenamine.
What is the SMILES notation for 1-[(4R,6aS)-4,6a-dimethyl-3-prop-2-enyl-4-propyl-2,3,4a,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[h]isoquinolin-7-yl]-N-[bis[4-(difluoromethoxy)phenyl]methyl]ethenamine?
The canonical SMILES for 1-[(4R,6aS)-4,6a-dimethyl-3-prop-2-enyl-4-propyl-2,3,4a,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[h]isoquinolin-7-yl]-N-[bis[4-(difluoromethoxy)phenyl]methyl]ethenamine is C=CCC1NCC2C(CC[C@]3(C)C(C(=C)NC(c4ccc(OC(F)F)cc4)c4ccc(OC(F)F)cc4)CCC23)[C@@]1(C)CCC.
What is the InChIKey of 1-[(4R,6aS)-4,6a-dimethyl-3-prop-2-enyl-4-propyl-2,3,4a,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[h]isoquinolin-7-yl]-N-[bis[4-(difluoromethoxy)phenyl]methyl]ethenamine?
The InChIKey is NECCIPZTSAJVHF-HQMZKYKFSA-N. The full InChI is InChI=1S/C37H48F4N2O2/c1-6-8-32-37(5,20-7-2)31-19-21-36(4)29(17-18-30(36)28(31)22-42-32)23(3)43-33(24-9-13-26(14-10-24)44-34(38)39)25-11-15-27(16-12-25)45-35(40)41/h6,9-16,28-35,42-43H,1,3,7-8,17-22H2,2,4-5H3/t28?,29?,30?,31?,32?,36-,37-/m1/s1.
What are the key properties of 1-[(4R,6aS)-4,6a-dimethyl-3-prop-2-enyl-4-propyl-2,3,4a,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[h]isoquinolin-7-yl]-N-[bis[4-(difluoromethoxy)phenyl]methyl]ethenamine?
1-[(4R,6aS)-4,6a-dimethyl-3-prop-2-enyl-4-propyl-2,3,4a,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[h]isoquinolin-7-yl]-N-[bis[4-(difluoromethoxy)phenyl]methyl]ethenamine has a molecular weight of 628.80 g/mol, XLogP of 9.50, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,6aS)-4,6a-dimethyl-3-prop-2-enyl-4-propyl-2,3,4a,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[h]isoquinolin-7-yl]-N-[bis[4-(difluoromethoxy)phenyl]methyl]ethenamine is sourced from PubChem (CID 176941725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).