7-[3-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-6-(aminomethyl)-8-N-cyclohexa-1,3-dien-1-yl-2-ethylnonane-1,8-diamine

C46H73N3 — CID 67951615

IUPAC7-[3-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-6-(aminomethyl)-8-N-cyclohexa-1,3-dien-1-yl-2-ethylnonane-1,8-diamine
SMILESCCC(CN)CCCC(CN)C(CCC(C)C1C=CC(C2C=C3CCC=CC3C3CCCCC23)C2C=CCCC12)C(C)NC1=CC=CCC1
InChIInChI=1S/C46H73N3/c1-4-34(30-47)15-14-17-36(31-48)39(33(3)49-37-18-6-5-7-19-37)26-25-32(2)38-27-28-45(43-23-12-10-21-41(38)43)46-29-35-16-8-9-20-40(35)42-22-11-13-24-44(42)46/h5-6,9,12,18,20,23,27-29,32-34,36,38-46,49H,4,7-8,10-11,13-17,19,21-22,24-26,30-31,47-48H2,1-3H3
InChIKeyGMSFOTILDPAPME-UHFFFAOYSA-N
MW668.11 g/mol
LogP10.67
Rot. Bonds16

About 7-[3-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-6-(aminomethyl)-8-N-cyclohexa-1,3-dien-1-yl-2-ethylnonane-1,8-diamine

7-[3-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-6-(aminomethyl)-8-N-cyclohexa-1,3-dien-1-yl-2-ethylnonane-1,8-diamine (PubChem CID 67951615) has the molecular formula C46H73N3 and a molecular weight of 668.11 g/mol. Its IUPAC name is 7-[3-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-6-(aminomethyl)-8-N-cyclohexa-1,3-dien-1-yl-2-ethylnonane-1,8-diamine.

Molecular Properties

Compound Name7-[3-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-6-(aminomethyl)-8-N-cyclohexa-1,3-dien-1-yl-2-ethylnonane-1,8-diamine
PubChem CID67951615
Molecular FormulaC46H73N3
Molecular Weight668.11 g/mol
Exact Mass667.58
IUPAC Name7-[3-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-6-(aminomethyl)-8-N-cyclohexa-1,3-dien-1-yl-2-ethylnonane-1,8-diamine
SMILESCCC(CN)CCCC(CN)C(CCC(C)C1C=CC(C2C=C3CCC=CC3C3CCCCC23)C2C=CCCC12)C(C)NC1=CC=CCC1
InChIInChI=1S/C46H73N3/c1-4-34(30-47)15-14-17-36(31-48)39(33(3)49-37-18-6-5-7-19-37)26-25-32(2)38-27-28-45(43-23-12-10-21-41(38)43)46-29-35-16-8-9-20-40(35)42-22-11-13-24-44(42)46/h5-6,9,12,18,20,23,27-29,32-34,36,38-46,49H,4,7-8,10-11,13-17,19,21-22,24-26,30-31,47-48H2,1-3H3
InChIKeyGMSFOTILDPAPME-UHFFFAOYSA-N
XLogP10.67
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.11
LogP ≤ 510.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[3-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-6-(aminomethyl)-8-N-cyclohexa-1,3-dien-1-yl-2-ethylnonane-1,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-6-(aminomethyl)-8-N-cyclohexa-1,3-dien-1-yl-2-ethylnonane-1,8-diamine?
The IUPAC name of 7-[3-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-6-(aminomethyl)-8-N-cyclohexa-1,3-dien-1-yl-2-ethylnonane-1,8-diamine (CID 67951615) is 7-[3-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-6-(aminomethyl)-8-N-cyclohexa-1,3-dien-1-yl-2-ethylnonane-1,8-diamine.
What is the SMILES notation for 7-[3-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-6-(aminomethyl)-8-N-cyclohexa-1,3-dien-1-yl-2-ethylnonane-1,8-diamine?
The canonical SMILES for 7-[3-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-6-(aminomethyl)-8-N-cyclohexa-1,3-dien-1-yl-2-ethylnonane-1,8-diamine is CCC(CN)CCCC(CN)C(CCC(C)C1C=CC(C2C=C3CCC=CC3C3CCCCC23)C2C=CCCC12)C(C)NC1=CC=CCC1.
What is the InChIKey of 7-[3-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-6-(aminomethyl)-8-N-cyclohexa-1,3-dien-1-yl-2-ethylnonane-1,8-diamine?
The InChIKey is GMSFOTILDPAPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H73N3/c1-4-34(30-47)15-14-17-36(31-48)39(33(3)49-37-18-6-5-7-19-37)26-25-32(2)38-27-28-45(43-23-12-10-21-41(38)43)46-29-35-16-8-9-20-40(35)42-22-11-13-24-44(42)46/h5-6,9,12,18,20,23,27-29,32-34,36,38-46,49H,4,7-8,10-11,13-17,19,21-22,24-26,30-31,47-48H2,1-3H3.
What are the key properties of 7-[3-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-6-(aminomethyl)-8-N-cyclohexa-1,3-dien-1-yl-2-ethylnonane-1,8-diamine?
7-[3-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-6-(aminomethyl)-8-N-cyclohexa-1,3-dien-1-yl-2-ethylnonane-1,8-diamine has a molecular weight of 668.11 g/mol, XLogP of 10.67, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-6-(aminomethyl)-8-N-cyclohexa-1,3-dien-1-yl-2-ethylnonane-1,8-diamine is sourced from PubChem (CID 67951615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).