N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide

C23H39N3O2 — CID 110194820

IUPACN-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESCC(C)C(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCC1CC1
InChIInChI=1S/C23H39N3O2/c1-16(2)23(28)26-15-18-6-4-12-25-13-5-7-19(22(18)25)20(26)8-3-9-21(27)24-14-17-10-11-17/h16-20,22H,3-15H2,1-2H3,(H,24,27)/t18-,19+,20+,22-/m0/s1
InChIKeyKQJXRGSDGKIELD-HIUFNZKISA-N
MW389.58 g/mol
LogP3.04
Rot. Bonds7

About N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide

N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (PubChem CID 110194820) has the molecular formula C23H39N3O2 and a molecular weight of 389.58 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
PubChem CID110194820
Molecular FormulaC23H39N3O2
Molecular Weight389.58 g/mol
Exact Mass389.30
IUPAC NameN-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESCC(C)C(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCC1CC1
InChIInChI=1S/C23H39N3O2/c1-16(2)23(28)26-15-18-6-4-12-25-13-5-7-19(22(18)25)20(26)8-3-9-21(27)24-14-17-10-11-17/h16-20,22H,3-15H2,1-2H3,(H,24,27)/t18-,19+,20+,22-/m0/s1
InChIKeyKQJXRGSDGKIELD-HIUFNZKISA-N
XLogP3.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.58
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The IUPAC name of N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (CID 110194820) is N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is CC(C)C(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The InChIKey is KQJXRGSDGKIELD-HIUFNZKISA-N. The full InChI is InChI=1S/C23H39N3O2/c1-16(2)23(28)26-15-18-6-4-12-25-13-5-7-19(22(18)25)20(26)8-3-9-21(27)24-14-17-10-11-17/h16-20,22H,3-15H2,1-2H3,(H,24,27)/t18-,19+,20+,22-/m0/s1.
What are the key properties of N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide has a molecular weight of 389.58 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is sourced from PubChem (CID 110194820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).