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

C20H35N3O — CID 110194891

IUPACN-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESCN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCC1CC1
InChIInChI=1S/C20H35N3O/c1-22-14-16-5-3-11-23-12-4-6-17(20(16)23)18(22)7-2-8-19(24)21-13-15-9-10-15/h15-18,20H,2-14H2,1H3,(H,21,24)/t16-,17+,18+,20-/m0/s1
InChIKeyPSUFSAWMIXMSHC-XFKSJGNHSA-N
MW333.52 g/mol
LogP2.49
Rot. Bonds6

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

N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (PubChem CID 110194891) has the molecular formula C20H35N3O and a molecular weight of 333.52 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
PubChem CID110194891
Molecular FormulaC20H35N3O
Molecular Weight333.52 g/mol
Exact Mass333.28
IUPAC NameN-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESCN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCC1CC1
InChIInChI=1S/C20H35N3O/c1-22-14-16-5-3-11-23-12-4-6-17(20(16)23)18(22)7-2-8-19(24)21-13-15-9-10-15/h15-18,20H,2-14H2,1H3,(H,21,24)/t16-,17+,18+,20-/m0/s1
InChIKeyPSUFSAWMIXMSHC-XFKSJGNHSA-N
XLogP2.49
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The IUPAC name of N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (CID 110194891) is N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-methyl-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-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is CN1C[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-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The InChIKey is PSUFSAWMIXMSHC-XFKSJGNHSA-N. The full InChI is InChI=1S/C20H35N3O/c1-22-14-16-5-3-11-23-12-4-6-17(20(16)23)18(22)7-2-8-19(24)21-13-15-9-10-15/h15-18,20H,2-14H2,1H3,(H,21,24)/t16-,17+,18+,20-/m0/s1.
What are the key properties of N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide has a molecular weight of 333.52 g/mol, XLogP of 2.49, 6 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-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is sourced from PubChem (CID 110194891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).