4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-[cyclohexyl(methyl)amino]ethyl]butanamide

C26H46N4O2 — CID 110195862

IUPAC4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-[cyclohexyl(methyl)amino]ethyl]butanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCN(C)C1CCCCC1
InChIInChI=1S/C26H46N4O2/c1-20(31)30-19-21-9-7-16-29-17-8-12-23(26(21)29)24(30)13-6-14-25(32)27-15-18-28(2)22-10-4-3-5-11-22/h21-24,26H,3-19H2,1-2H3,(H,27,32)/t21-,23+,24+,26-/m0/s1
InChIKeyXVVKTYZNKLJESN-PFHLPCBSSA-N
MW446.68 g/mol
LogP3.26
Rot. Bonds8

About 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-[cyclohexyl(methyl)amino]ethyl]butanamide

4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-[cyclohexyl(methyl)amino]ethyl]butanamide (PubChem CID 110195862) has the molecular formula C26H46N4O2 and a molecular weight of 446.68 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-[cyclohexyl(methyl)amino]ethyl]butanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-[cyclohexyl(methyl)amino]ethyl]butanamide
PubChem CID110195862
Molecular FormulaC26H46N4O2
Molecular Weight446.68 g/mol
Exact Mass446.36
IUPAC Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-[cyclohexyl(methyl)amino]ethyl]butanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCN(C)C1CCCCC1
InChIInChI=1S/C26H46N4O2/c1-20(31)30-19-21-9-7-16-29-17-8-12-23(26(21)29)24(30)13-6-14-25(32)27-15-18-28(2)22-10-4-3-5-11-22/h21-24,26H,3-19H2,1-2H3,(H,27,32)/t21-,23+,24+,26-/m0/s1
InChIKeyXVVKTYZNKLJESN-PFHLPCBSSA-N
XLogP3.26
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.68
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-[cyclohexyl(methyl)amino]ethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-[cyclohexyl(methyl)amino]ethyl]butanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-[cyclohexyl(methyl)amino]ethyl]butanamide (CID 110195862) is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-[cyclohexyl(methyl)amino]ethyl]butanamide.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-[cyclohexyl(methyl)amino]ethyl]butanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-[cyclohexyl(methyl)amino]ethyl]butanamide is CC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCN(C)C1CCCCC1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-[cyclohexyl(methyl)amino]ethyl]butanamide?
The InChIKey is XVVKTYZNKLJESN-PFHLPCBSSA-N. The full InChI is InChI=1S/C26H46N4O2/c1-20(31)30-19-21-9-7-16-29-17-8-12-23(26(21)29)24(30)13-6-14-25(32)27-15-18-28(2)22-10-4-3-5-11-22/h21-24,26H,3-19H2,1-2H3,(H,27,32)/t21-,23+,24+,26-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-[cyclohexyl(methyl)amino]ethyl]butanamide?
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-[cyclohexyl(methyl)amino]ethyl]butanamide has a molecular weight of 446.68 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-[cyclohexyl(methyl)amino]ethyl]butanamide is sourced from PubChem (CID 110195862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).