(3S,4aS,8aR)-3-[(4Z,5E)-3-ethyl-4,5-bis(prop-2-enylidene)-1H-pyrrol-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

C21H30N2 — CID 139426477

IUPAC(3S,4aS,8aR)-3-[(4Z,5E)-3-ethyl-4,5-bis(prop-2-enylidene)-1H-pyrrol-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESC=C/C=c1/c(CC)c([C@@H]2C[C@@H]3CCCC[C@H]3CN2)[nH]/c1=C/C=C
InChIInChI=1S/C21H30N2/c1-4-9-18-17(6-3)21(23-19(18)10-5-2)20-13-15-11-7-8-12-16(15)14-22-20/h4-5,9-10,15-16,20,22-23H,1-2,6-8,11-14H2,3H3/b18-9-,19-10+/t15-,16-,20-/m0/s1
InChIKeyHPLTVWJDTWGLSN-NTUZQAMLSA-N
MW310.49 g/mol
LogP3.35
Rot. Bonds4

About (3S,4aS,8aR)-3-[(4Z,5E)-3-ethyl-4,5-bis(prop-2-enylidene)-1H-pyrrol-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

(3S,4aS,8aR)-3-[(4Z,5E)-3-ethyl-4,5-bis(prop-2-enylidene)-1H-pyrrol-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (PubChem CID 139426477) has the molecular formula C21H30N2 and a molecular weight of 310.49 g/mol. Its IUPAC name is (3S,4aS,8aR)-3-[(4Z,5E)-3-ethyl-4,5-bis(prop-2-enylidene)-1H-pyrrol-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.

Molecular Properties

Compound Name(3S,4aS,8aR)-3-[(4Z,5E)-3-ethyl-4,5-bis(prop-2-enylidene)-1H-pyrrol-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
PubChem CID139426477
Molecular FormulaC21H30N2
Molecular Weight310.49 g/mol
Exact Mass310.24
IUPAC Name(3S,4aS,8aR)-3-[(4Z,5E)-3-ethyl-4,5-bis(prop-2-enylidene)-1H-pyrrol-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESC=C/C=c1/c(CC)c([C@@H]2C[C@@H]3CCCC[C@H]3CN2)[nH]/c1=C/C=C
InChIInChI=1S/C21H30N2/c1-4-9-18-17(6-3)21(23-19(18)10-5-2)20-13-15-11-7-8-12-16(15)14-22-20/h4-5,9-10,15-16,20,22-23H,1-2,6-8,11-14H2,3H3/b18-9-,19-10+/t15-,16-,20-/m0/s1
InChIKeyHPLTVWJDTWGLSN-NTUZQAMLSA-N
XLogP3.35
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (3S,4aS,8aR)-3-[(4Z,5E)-3-ethyl-4,5-bis(prop-2-enylidene)-1H-pyrrol-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-3-[(4Z,5E)-3-ethyl-4,5-bis(prop-2-enylidene)-1H-pyrrol-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The IUPAC name of (3S,4aS,8aR)-3-[(4Z,5E)-3-ethyl-4,5-bis(prop-2-enylidene)-1H-pyrrol-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (CID 139426477) is (3S,4aS,8aR)-3-[(4Z,5E)-3-ethyl-4,5-bis(prop-2-enylidene)-1H-pyrrol-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.
What is the SMILES notation for (3S,4aS,8aR)-3-[(4Z,5E)-3-ethyl-4,5-bis(prop-2-enylidene)-1H-pyrrol-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The canonical SMILES for (3S,4aS,8aR)-3-[(4Z,5E)-3-ethyl-4,5-bis(prop-2-enylidene)-1H-pyrrol-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is C=C/C=c1/c(CC)c([C@@H]2C[C@@H]3CCCC[C@H]3CN2)[nH]/c1=C/C=C.
What is the InChIKey of (3S,4aS,8aR)-3-[(4Z,5E)-3-ethyl-4,5-bis(prop-2-enylidene)-1H-pyrrol-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The InChIKey is HPLTVWJDTWGLSN-NTUZQAMLSA-N. The full InChI is InChI=1S/C21H30N2/c1-4-9-18-17(6-3)21(23-19(18)10-5-2)20-13-15-11-7-8-12-16(15)14-22-20/h4-5,9-10,15-16,20,22-23H,1-2,6-8,11-14H2,3H3/b18-9-,19-10+/t15-,16-,20-/m0/s1.
What are the key properties of (3S,4aS,8aR)-3-[(4Z,5E)-3-ethyl-4,5-bis(prop-2-enylidene)-1H-pyrrol-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
(3S,4aS,8aR)-3-[(4Z,5E)-3-ethyl-4,5-bis(prop-2-enylidene)-1H-pyrrol-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline has a molecular weight of 310.49 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-3-[(4Z,5E)-3-ethyl-4,5-bis(prop-2-enylidene)-1H-pyrrol-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is sourced from PubChem (CID 139426477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).