N-(1-amino-1-oxopropan-2-yl)-4-[(1S,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]butanamide

C25H37N3O3 — CID 134324337

IUPACN-(1-amino-1-oxopropan-2-yl)-4-[(1S,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]butanamide
SMILESCOc1ccc2c(c1)[C@@]1(CCCC(=O)NC(C)C(N)=O)CCN(CC3CC3)C(C2)[C@@H]1C
InChIInChI=1S/C25H37N3O3/c1-16-22-13-19-8-9-20(31-3)14-21(19)25(16,11-12-28(22)15-18-6-7-18)10-4-5-23(29)27-17(2)24(26)30/h8-9,14,16-18,22H,4-7,10-13,15H2,1-3H3,(H2,26,30)(H,27,29)/t16-,17?,22?,25-/m0/s1
InChIKeyRVLCHPHMTRSWTG-LHSHKILZSA-N
MW427.59 g/mol
LogP2.77
Rot. Bonds9

About N-(1-amino-1-oxopropan-2-yl)-4-[(1S,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]butanamide

N-(1-amino-1-oxopropan-2-yl)-4-[(1S,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]butanamide (PubChem CID 134324337) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-4-[(1S,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]butanamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-4-[(1S,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]butanamide
PubChem CID134324337
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-4-[(1S,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]butanamide
SMILESCOc1ccc2c(c1)[C@@]1(CCCC(=O)NC(C)C(N)=O)CCN(CC3CC3)C(C2)[C@@H]1C
InChIInChI=1S/C25H37N3O3/c1-16-22-13-19-8-9-20(31-3)14-21(19)25(16,11-12-28(22)15-18-6-7-18)10-4-5-23(29)27-17(2)24(26)30/h8-9,14,16-18,22H,4-7,10-13,15H2,1-3H3,(H2,26,30)(H,27,29)/t16-,17?,22?,25-/m0/s1
InChIKeyRVLCHPHMTRSWTG-LHSHKILZSA-N
XLogP2.77
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(1-amino-1-oxopropan-2-yl)-4-[(1S,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-4-[(1S,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]butanamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-4-[(1S,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]butanamide (CID 134324337) is N-(1-amino-1-oxopropan-2-yl)-4-[(1S,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]butanamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-4-[(1S,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]butanamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-4-[(1S,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]butanamide is COc1ccc2c(c1)[C@@]1(CCCC(=O)NC(C)C(N)=O)CCN(CC3CC3)C(C2)[C@@H]1C.
What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-4-[(1S,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]butanamide?
The InChIKey is RVLCHPHMTRSWTG-LHSHKILZSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-16-22-13-19-8-9-20(31-3)14-21(19)25(16,11-12-28(22)15-18-6-7-18)10-4-5-23(29)27-17(2)24(26)30/h8-9,14,16-18,22H,4-7,10-13,15H2,1-3H3,(H2,26,30)(H,27,29)/t16-,17?,22?,25-/m0/s1.
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-4-[(1S,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]butanamide?
N-(1-amino-1-oxopropan-2-yl)-4-[(1S,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]butanamide has a molecular weight of 427.59 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopropan-2-yl)-4-[(1S,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]butanamide is sourced from PubChem (CID 134324337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).