N-[2-[3-[4-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butyl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3-ethylheptyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine

C53H76N2 — CID 67951369

IUPACN-[2-[3-[4-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butyl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3-ethylheptyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
SMILESCCC(CCC(C)C1=CNCC1)C(CCC(C)C1=C2C=CC=CC2C(C2C=CC(C3C=CCC4C=CCCC43)CC2)CC1)CNC1C=CC2CCC=CC2C1
InChIInChI=1S/C53H76N2/c1-4-39(22-20-37(2)45-32-33-54-35-45)46(36-55-47-29-28-40-12-5-6-14-44(40)34-47)23-21-38(3)48-30-31-51(53-18-10-9-17-52(48)53)43-26-24-42(25-27-43)50-19-11-15-41-13-7-8-16-49(41)50/h6-7,9-11,13-14,17-19,24,26,28-29,35,37-44,46-47,49-51,53-55H,4-5,8,12,15-16,20-23,25,27,30-34,36H2,1-3H3
InChIKeyHCTOMJPZZDZNSU-UHFFFAOYSA-N
MW741.20 g/mol
LogP13.03
Rot. Bonds15

About N-[2-[3-[4-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butyl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3-ethylheptyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine

N-[2-[3-[4-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butyl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3-ethylheptyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine (PubChem CID 67951369) has the molecular formula C53H76N2 and a molecular weight of 741.20 g/mol. Its IUPAC name is N-[2-[3-[4-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butyl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3-ethylheptyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine.

Molecular Properties

Compound NameN-[2-[3-[4-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butyl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3-ethylheptyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
PubChem CID67951369
Molecular FormulaC53H76N2
Molecular Weight741.20 g/mol
Exact Mass740.60
IUPAC NameN-[2-[3-[4-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butyl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3-ethylheptyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
SMILESCCC(CCC(C)C1=CNCC1)C(CCC(C)C1=C2C=CC=CC2C(C2C=CC(C3C=CCC4C=CCCC43)CC2)CC1)CNC1C=CC2CCC=CC2C1
InChIInChI=1S/C53H76N2/c1-4-39(22-20-37(2)45-32-33-54-35-45)46(36-55-47-29-28-40-12-5-6-14-44(40)34-47)23-21-38(3)48-30-31-51(53-18-10-9-17-52(48)53)43-26-24-42(25-27-43)50-19-11-15-41-13-7-8-16-49(41)50/h6-7,9-11,13-14,17-19,24,26,28-29,35,37-44,46-47,49-51,53-55H,4-5,8,12,15-16,20-23,25,27,30-34,36H2,1-3H3
InChIKeyHCTOMJPZZDZNSU-UHFFFAOYSA-N
XLogP13.03
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.20
LogP ≤ 513.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-[3-[4-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butyl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3-ethylheptyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butyl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3-ethylheptyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
The IUPAC name of N-[2-[3-[4-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butyl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3-ethylheptyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine (CID 67951369) is N-[2-[3-[4-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butyl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3-ethylheptyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine.
What is the SMILES notation for N-[2-[3-[4-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butyl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3-ethylheptyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
The canonical SMILES for N-[2-[3-[4-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butyl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3-ethylheptyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine is CCC(CCC(C)C1=CNCC1)C(CCC(C)C1=C2C=CC=CC2C(C2C=CC(C3C=CCC4C=CCCC43)CC2)CC1)CNC1C=CC2CCC=CC2C1.
What is the InChIKey of N-[2-[3-[4-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butyl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3-ethylheptyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
The InChIKey is HCTOMJPZZDZNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H76N2/c1-4-39(22-20-37(2)45-32-33-54-35-45)46(36-55-47-29-28-40-12-5-6-14-44(40)34-47)23-21-38(3)48-30-31-51(53-18-10-9-17-52(48)53)43-26-24-42(25-27-43)50-19-11-15-41-13-7-8-16-49(41)50/h6-7,9-11,13-14,17-19,24,26,28-29,35,37-44,46-47,49-51,53-55H,4-5,8,12,15-16,20-23,25,27,30-34,36H2,1-3H3.
What are the key properties of N-[2-[3-[4-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butyl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3-ethylheptyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
N-[2-[3-[4-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butyl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3-ethylheptyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine has a molecular weight of 741.20 g/mol, XLogP of 13.03, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butyl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3-ethylheptyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine is sourced from PubChem (CID 67951369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).