(5R,6R,9S,13S)-N-cyclohexyl-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide

C26H44N4O2 — CID 110194812

IUPAC(5R,6R,9S,13S)-N-cyclohexyl-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide
SMILESO=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)NC1CCCCC1)[C@@H]23)NCC1CC1
InChIInChI=1S/C26H44N4O2/c31-24(27-17-19-13-14-19)12-4-11-23-22-10-6-16-29-15-5-7-20(25(22)29)18-30(23)26(32)28-21-8-2-1-3-9-21/h19-23,25H,1-18H2,(H,27,31)(H,28,32)/t20-,22+,23+,25-/m0/s1
InChIKeyCJWPYDAFFFGKGP-QSHYMPABSA-N
MW444.66 g/mol
LogP3.90
Rot. Bonds7

About (5R,6R,9S,13S)-N-cyclohexyl-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide

(5R,6R,9S,13S)-N-cyclohexyl-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide (PubChem CID 110194812) has the molecular formula C26H44N4O2 and a molecular weight of 444.66 g/mol. Its IUPAC name is (5R,6R,9S,13S)-N-cyclohexyl-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide.

Molecular Properties

Compound Name(5R,6R,9S,13S)-N-cyclohexyl-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide
PubChem CID110194812
Molecular FormulaC26H44N4O2
Molecular Weight444.66 g/mol
Exact Mass444.35
IUPAC Name(5R,6R,9S,13S)-N-cyclohexyl-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide
SMILESO=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)NC1CCCCC1)[C@@H]23)NCC1CC1
InChIInChI=1S/C26H44N4O2/c31-24(27-17-19-13-14-19)12-4-11-23-22-10-6-16-29-15-5-7-20(25(22)29)18-30(23)26(32)28-21-8-2-1-3-9-21/h19-23,25H,1-18H2,(H,27,31)(H,28,32)/t20-,22+,23+,25-/m0/s1
InChIKeyCJWPYDAFFFGKGP-QSHYMPABSA-N
XLogP3.90
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.66
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5R,6R,9S,13S)-N-cyclohexyl-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,9S,13S)-N-cyclohexyl-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide?
The IUPAC name of (5R,6R,9S,13S)-N-cyclohexyl-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide (CID 110194812) is (5R,6R,9S,13S)-N-cyclohexyl-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide.
What is the SMILES notation for (5R,6R,9S,13S)-N-cyclohexyl-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide?
The canonical SMILES for (5R,6R,9S,13S)-N-cyclohexyl-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide is O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)NC1CCCCC1)[C@@H]23)NCC1CC1.
What is the InChIKey of (5R,6R,9S,13S)-N-cyclohexyl-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide?
The InChIKey is CJWPYDAFFFGKGP-QSHYMPABSA-N. The full InChI is InChI=1S/C26H44N4O2/c31-24(27-17-19-13-14-19)12-4-11-23-22-10-6-16-29-15-5-7-20(25(22)29)18-30(23)26(32)28-21-8-2-1-3-9-21/h19-23,25H,1-18H2,(H,27,31)(H,28,32)/t20-,22+,23+,25-/m0/s1.
What are the key properties of (5R,6R,9S,13S)-N-cyclohexyl-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide?
(5R,6R,9S,13S)-N-cyclohexyl-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide has a molecular weight of 444.66 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,9S,13S)-N-cyclohexyl-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide is sourced from PubChem (CID 110194812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).