5-[5-(1,2,3,4,8a,9-hexahydrophenanthren-9-yl)-3-[6-[(1S)-2-bicyclo[3.1.0]hexa-3,5-dienyl]-2-cyclohex-2-en-1-yl-1,2-dihydropyridin-4-yl]cyclohex-2-en-1-yl]-2-methyl-1,4,5,6-tetrahydropyrimidine

C42H49N3 — CID 130180715

IUPAC5-[5-(1,2,3,4,8a,9-hexahydrophenanthren-9-yl)-3-[6-[(1S)-2-bicyclo[3.1.0]hexa-3,5-dienyl]-2-cyclohex-2-en-1-yl-1,2-dihydropyridin-4-yl]cyclohex-2-en-1-yl]-2-methyl-1,4,5,6-tetrahydropyrimidine
SMILESCC1=NCC(C2C=C(C3=CC(C4C=CCCC4)NC(C4C=CC5=C[C@H]54)=C3)CC(C3C=C4CCCCC4=C4C=CC=CC43)C2)CN1
InChIInChI=1S/C42H49N3/c1-26-43-24-34(25-44-26)31-17-30(18-33(19-31)40-20-28-11-5-6-12-35(28)36-13-7-8-14-37(36)40)32-22-41(27-9-3-2-4-10-27)45-42(23-32)38-16-15-29-21-39(29)38/h3,7-9,13-17,20-23,27,31,33-34,37-41,45H,2,4-6,10-12,18-19,24-25H2,1H3,(H,43,44)/t27?,31?,33?,37?,38?,39-,40?,41?/m1/s1
InChIKeyXMQSLFKUVWNYFS-TYBHZFSQSA-N
MW595.88 g/mol
LogP8.63
Rot. Bonds5

About 5-[5-(1,2,3,4,8a,9-hexahydrophenanthren-9-yl)-3-[6-[(1S)-2-bicyclo[3.1.0]hexa-3,5-dienyl]-2-cyclohex-2-en-1-yl-1,2-dihydropyridin-4-yl]cyclohex-2-en-1-yl]-2-methyl-1,4,5,6-tetrahydropyrimidine

5-[5-(1,2,3,4,8a,9-hexahydrophenanthren-9-yl)-3-[6-[(1S)-2-bicyclo[3.1.0]hexa-3,5-dienyl]-2-cyclohex-2-en-1-yl-1,2-dihydropyridin-4-yl]cyclohex-2-en-1-yl]-2-methyl-1,4,5,6-tetrahydropyrimidine (PubChem CID 130180715) has the molecular formula C42H49N3 and a molecular weight of 595.88 g/mol. Its IUPAC name is 5-[5-(1,2,3,4,8a,9-hexahydrophenanthren-9-yl)-3-[6-[(1S)-2-bicyclo[3.1.0]hexa-3,5-dienyl]-2-cyclohex-2-en-1-yl-1,2-dihydropyridin-4-yl]cyclohex-2-en-1-yl]-2-methyl-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name5-[5-(1,2,3,4,8a,9-hexahydrophenanthren-9-yl)-3-[6-[(1S)-2-bicyclo[3.1.0]hexa-3,5-dienyl]-2-cyclohex-2-en-1-yl-1,2-dihydropyridin-4-yl]cyclohex-2-en-1-yl]-2-methyl-1,4,5,6-tetrahydropyrimidine
PubChem CID130180715
Molecular FormulaC42H49N3
Molecular Weight595.88 g/mol
Exact Mass595.39
IUPAC Name5-[5-(1,2,3,4,8a,9-hexahydrophenanthren-9-yl)-3-[6-[(1S)-2-bicyclo[3.1.0]hexa-3,5-dienyl]-2-cyclohex-2-en-1-yl-1,2-dihydropyridin-4-yl]cyclohex-2-en-1-yl]-2-methyl-1,4,5,6-tetrahydropyrimidine
SMILESCC1=NCC(C2C=C(C3=CC(C4C=CCCC4)NC(C4C=CC5=C[C@H]54)=C3)CC(C3C=C4CCCCC4=C4C=CC=CC43)C2)CN1
InChIInChI=1S/C42H49N3/c1-26-43-24-34(25-44-26)31-17-30(18-33(19-31)40-20-28-11-5-6-12-35(28)36-13-7-8-14-37(36)40)32-22-41(27-9-3-2-4-10-27)45-42(23-32)38-16-15-29-21-39(29)38/h3,7-9,13-17,20-23,27,31,33-34,37-41,45H,2,4-6,10-12,18-19,24-25H2,1H3,(H,43,44)/t27?,31?,33?,37?,38?,39-,40?,41?/m1/s1
InChIKeyXMQSLFKUVWNYFS-TYBHZFSQSA-N
XLogP8.63
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.88
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[5-(1,2,3,4,8a,9-hexahydrophenanthren-9-yl)-3-[6-[(1S)-2-bicyclo[3.1.0]hexa-3,5-dienyl]-2-cyclohex-2-en-1-yl-1,2-dihydropyridin-4-yl]cyclohex-2-en-1-yl]-2-methyl-1,4,5,6-tetrahydropyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(1,2,3,4,8a,9-hexahydrophenanthren-9-yl)-3-[6-[(1S)-2-bicyclo[3.1.0]hexa-3,5-dienyl]-2-cyclohex-2-en-1-yl-1,2-dihydropyridin-4-yl]cyclohex-2-en-1-yl]-2-methyl-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 5-[5-(1,2,3,4,8a,9-hexahydrophenanthren-9-yl)-3-[6-[(1S)-2-bicyclo[3.1.0]hexa-3,5-dienyl]-2-cyclohex-2-en-1-yl-1,2-dihydropyridin-4-yl]cyclohex-2-en-1-yl]-2-methyl-1,4,5,6-tetrahydropyrimidine (CID 130180715) is 5-[5-(1,2,3,4,8a,9-hexahydrophenanthren-9-yl)-3-[6-[(1S)-2-bicyclo[3.1.0]hexa-3,5-dienyl]-2-cyclohex-2-en-1-yl-1,2-dihydropyridin-4-yl]cyclohex-2-en-1-yl]-2-methyl-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 5-[5-(1,2,3,4,8a,9-hexahydrophenanthren-9-yl)-3-[6-[(1S)-2-bicyclo[3.1.0]hexa-3,5-dienyl]-2-cyclohex-2-en-1-yl-1,2-dihydropyridin-4-yl]cyclohex-2-en-1-yl]-2-methyl-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 5-[5-(1,2,3,4,8a,9-hexahydrophenanthren-9-yl)-3-[6-[(1S)-2-bicyclo[3.1.0]hexa-3,5-dienyl]-2-cyclohex-2-en-1-yl-1,2-dihydropyridin-4-yl]cyclohex-2-en-1-yl]-2-methyl-1,4,5,6-tetrahydropyrimidine is CC1=NCC(C2C=C(C3=CC(C4C=CCCC4)NC(C4C=CC5=C[C@H]54)=C3)CC(C3C=C4CCCCC4=C4C=CC=CC43)C2)CN1.
What is the InChIKey of 5-[5-(1,2,3,4,8a,9-hexahydrophenanthren-9-yl)-3-[6-[(1S)-2-bicyclo[3.1.0]hexa-3,5-dienyl]-2-cyclohex-2-en-1-yl-1,2-dihydropyridin-4-yl]cyclohex-2-en-1-yl]-2-methyl-1,4,5,6-tetrahydropyrimidine?
The InChIKey is XMQSLFKUVWNYFS-TYBHZFSQSA-N. The full InChI is InChI=1S/C42H49N3/c1-26-43-24-34(25-44-26)31-17-30(18-33(19-31)40-20-28-11-5-6-12-35(28)36-13-7-8-14-37(36)40)32-22-41(27-9-3-2-4-10-27)45-42(23-32)38-16-15-29-21-39(29)38/h3,7-9,13-17,20-23,27,31,33-34,37-41,45H,2,4-6,10-12,18-19,24-25H2,1H3,(H,43,44)/t27?,31?,33?,37?,38?,39-,40?,41?/m1/s1.
What are the key properties of 5-[5-(1,2,3,4,8a,9-hexahydrophenanthren-9-yl)-3-[6-[(1S)-2-bicyclo[3.1.0]hexa-3,5-dienyl]-2-cyclohex-2-en-1-yl-1,2-dihydropyridin-4-yl]cyclohex-2-en-1-yl]-2-methyl-1,4,5,6-tetrahydropyrimidine?
5-[5-(1,2,3,4,8a,9-hexahydrophenanthren-9-yl)-3-[6-[(1S)-2-bicyclo[3.1.0]hexa-3,5-dienyl]-2-cyclohex-2-en-1-yl-1,2-dihydropyridin-4-yl]cyclohex-2-en-1-yl]-2-methyl-1,4,5,6-tetrahydropyrimidine has a molecular weight of 595.88 g/mol, XLogP of 8.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1,2,3,4,8a,9-hexahydrophenanthren-9-yl)-3-[6-[(1S)-2-bicyclo[3.1.0]hexa-3,5-dienyl]-2-cyclohex-2-en-1-yl-1,2-dihydropyridin-4-yl]cyclohex-2-en-1-yl]-2-methyl-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 130180715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).