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

C22H37N3O3 — CID 110194811

IUPACN-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESCOCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCC1CC1
InChIInChI=1S/C22H37N3O3/c1-28-15-21(27)25-14-17-5-3-11-24-12-4-6-18(22(17)24)19(25)7-2-8-20(26)23-13-16-9-10-16/h16-19,22H,2-15H2,1H3,(H,23,26)/t17-,18+,19+,22-/m0/s1
InChIKeyNRYPTIQGYKENFN-JYLXEMOASA-N
MW391.56 g/mol
LogP2.03
Rot. Bonds8

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

N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (PubChem CID 110194811) has the molecular formula C22H37N3O3 and a molecular weight of 391.56 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
PubChem CID110194811
Molecular FormulaC22H37N3O3
Molecular Weight391.56 g/mol
Exact Mass391.28
IUPAC NameN-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESCOCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCC1CC1
InChIInChI=1S/C22H37N3O3/c1-28-15-21(27)25-14-17-5-3-11-24-12-4-6-18(22(17)24)19(25)7-2-8-20(26)23-13-16-9-10-16/h16-19,22H,2-15H2,1H3,(H,23,26)/t17-,18+,19+,22-/m0/s1
InChIKeyNRYPTIQGYKENFN-JYLXEMOASA-N
XLogP2.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 52.03
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-methoxyacetyl)-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-methoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (CID 110194811) is N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methoxyacetyl)-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-methoxyacetyl)-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-methoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is COCC(=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-methoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The InChIKey is NRYPTIQGYKENFN-JYLXEMOASA-N. The full InChI is InChI=1S/C22H37N3O3/c1-28-15-21(27)25-14-17-5-3-11-24-12-4-6-18(22(17)24)19(25)7-2-8-20(26)23-13-16-9-10-16/h16-19,22H,2-15H2,1H3,(H,23,26)/t17-,18+,19+,22-/m0/s1.
What are the key properties of N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-methoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide has a molecular weight of 391.56 g/mol, XLogP of 2.03, 8 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-methoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is sourced from PubChem (CID 110194811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).