(2S)-N-[6-[4-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]-3-heptan-3-ylcyclohexen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-amine

C43H64N2 — CID 67951374

IUPAC(2S)-N-[6-[4-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]-3-heptan-3-ylcyclohexen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-amine
SMILESCCCCC(CC)C1C=C(N[C@H]2CCC3=C(CCCC3)C2)C(C2C=CC(C3C=CC(C4C=NCC4)CC3)C3C=CCCC23)CC1
InChIInChI=1S/C43H64N2/c1-3-5-10-30(4-2)35-20-22-42(43(28-35)45-37-21-19-31-11-6-7-12-34(31)27-37)41-24-23-38(39-13-8-9-14-40(39)41)33-17-15-32(16-18-33)36-25-26-44-29-36/h8,13,15,17,23-24,28-30,32-33,35-42,45H,3-7,9-12,14,16,18-22,25-27H2,1-2H3/t30?,32?,33?,35?,36?,37-,38?,39?,40?,41?,42?/m0/s1
InChIKeyKRAWNECNTIGFKP-HNPQPBGVSA-N
MW609.00 g/mol
LogP11.18
Rot. Bonds10

About (2S)-N-[6-[4-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]-3-heptan-3-ylcyclohexen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-amine

(2S)-N-[6-[4-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]-3-heptan-3-ylcyclohexen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-amine (PubChem CID 67951374) has the molecular formula C43H64N2 and a molecular weight of 609.00 g/mol. Its IUPAC name is (2S)-N-[6-[4-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]-3-heptan-3-ylcyclohexen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-amine.

Molecular Properties

Compound Name(2S)-N-[6-[4-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]-3-heptan-3-ylcyclohexen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-amine
PubChem CID67951374
Molecular FormulaC43H64N2
Molecular Weight609.00 g/mol
Exact Mass608.51
IUPAC Name(2S)-N-[6-[4-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]-3-heptan-3-ylcyclohexen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-amine
SMILESCCCCC(CC)C1C=C(N[C@H]2CCC3=C(CCCC3)C2)C(C2C=CC(C3C=CC(C4C=NCC4)CC3)C3C=CCCC23)CC1
InChIInChI=1S/C43H64N2/c1-3-5-10-30(4-2)35-20-22-42(43(28-35)45-37-21-19-31-11-6-7-12-34(31)27-37)41-24-23-38(39-13-8-9-14-40(39)41)33-17-15-32(16-18-33)36-25-26-44-29-36/h8,13,15,17,23-24,28-30,32-33,35-42,45H,3-7,9-12,14,16,18-22,25-27H2,1-2H3/t30?,32?,33?,35?,36?,37-,38?,39?,40?,41?,42?/m0/s1
InChIKeyKRAWNECNTIGFKP-HNPQPBGVSA-N
XLogP11.18
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.00
LogP ≤ 511.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-N-[6-[4-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]-3-heptan-3-ylcyclohexen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[4-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]-3-heptan-3-ylcyclohexen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-amine?
The IUPAC name of (2S)-N-[6-[4-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]-3-heptan-3-ylcyclohexen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-amine (CID 67951374) is (2S)-N-[6-[4-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]-3-heptan-3-ylcyclohexen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-amine.
What is the SMILES notation for (2S)-N-[6-[4-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]-3-heptan-3-ylcyclohexen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-amine?
The canonical SMILES for (2S)-N-[6-[4-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]-3-heptan-3-ylcyclohexen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-amine is CCCCC(CC)C1C=C(N[C@H]2CCC3=C(CCCC3)C2)C(C2C=CC(C3C=CC(C4C=NCC4)CC3)C3C=CCCC23)CC1.
What is the InChIKey of (2S)-N-[6-[4-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]-3-heptan-3-ylcyclohexen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-amine?
The InChIKey is KRAWNECNTIGFKP-HNPQPBGVSA-N. The full InChI is InChI=1S/C43H64N2/c1-3-5-10-30(4-2)35-20-22-42(43(28-35)45-37-21-19-31-11-6-7-12-34(31)27-37)41-24-23-38(39-13-8-9-14-40(39)41)33-17-15-32(16-18-33)36-25-26-44-29-36/h8,13,15,17,23-24,28-30,32-33,35-42,45H,3-7,9-12,14,16,18-22,25-27H2,1-2H3/t30?,32?,33?,35?,36?,37-,38?,39?,40?,41?,42?/m0/s1.
What are the key properties of (2S)-N-[6-[4-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]-3-heptan-3-ylcyclohexen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-amine?
(2S)-N-[6-[4-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]-3-heptan-3-ylcyclohexen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-amine has a molecular weight of 609.00 g/mol, XLogP of 11.18, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[4-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]-3-heptan-3-ylcyclohexen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-amine is sourced from PubChem (CID 67951374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).