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

C23H39N3O3 — CID 110194832

IUPACN-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESCCOCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCC1CC1
InChIInChI=1S/C23H39N3O3/c1-2-29-16-22(28)26-15-18-6-4-12-25-13-5-7-19(23(18)25)20(26)8-3-9-21(27)24-14-17-10-11-17/h17-20,23H,2-16H2,1H3,(H,24,27)/t18-,19+,20+,23-/m0/s1
InChIKeyRIUKOVMPXLAZRE-VAWZGJIGSA-N
MW405.58 g/mol
LogP2.42
Rot. Bonds9

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

N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (PubChem CID 110194832) has the molecular formula C23H39N3O3 and a molecular weight of 405.58 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
PubChem CID110194832
Molecular FormulaC23H39N3O3
Molecular Weight405.58 g/mol
Exact Mass405.30
IUPAC NameN-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESCCOCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCC1CC1
InChIInChI=1S/C23H39N3O3/c1-2-29-16-22(28)26-15-18-6-4-12-25-13-5-7-19(23(18)25)20(26)8-3-9-21(27)24-14-17-10-11-17/h17-20,23H,2-16H2,1H3,(H,24,27)/t18-,19+,20+,23-/m0/s1
InChIKeyRIUKOVMPXLAZRE-VAWZGJIGSA-N
XLogP2.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-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-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (CID 110194832) is N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-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-ethoxyacetyl)-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-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is CCOCC(=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-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The InChIKey is RIUKOVMPXLAZRE-VAWZGJIGSA-N. The full InChI is InChI=1S/C23H39N3O3/c1-2-29-16-22(28)26-15-18-6-4-12-25-13-5-7-19(23(18)25)20(26)8-3-9-21(27)24-14-17-10-11-17/h17-20,23H,2-16H2,1H3,(H,24,27)/t18-,19+,20+,23-/m0/s1.
What are the key properties of N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide has a molecular weight of 405.58 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is sourced from PubChem (CID 110194832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).