N-[3-(3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)-1-[4-(4-fluorocyclohexyl)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide

C30H48FN5O3 — CID 123921948

IUPACN-[3-(3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)-1-[4-(4-fluorocyclohexyl)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
SMILESCN1CC(C2CCC(F)CC2)C2(CCCN(C(=O)C(CC3C=NC4CCCCC34)NC(=O)C(C)(C)N)C2)C1=O
InChIInChI=1S/C30H48FN5O3/c1-29(2,32)27(38)34-25(15-20-16-33-24-8-5-4-7-22(20)24)26(37)36-14-6-13-30(18-36)23(17-35(3)28(30)39)19-9-11-21(31)12-10-19/h16,19-25H,4-15,17-18,32H2,1-3H3,(H,34,38)
InChIKeyPFIYHODJDAKEIT-UHFFFAOYSA-N
MW545.74 g/mol
LogP3.08
Rot. Bonds6

About N-[3-(3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)-1-[4-(4-fluorocyclohexyl)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide

N-[3-(3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)-1-[4-(4-fluorocyclohexyl)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide (PubChem CID 123921948) has the molecular formula C30H48FN5O3 and a molecular weight of 545.74 g/mol. Its IUPAC name is N-[3-(3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)-1-[4-(4-fluorocyclohexyl)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-(3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)-1-[4-(4-fluorocyclohexyl)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
PubChem CID123921948
Molecular FormulaC30H48FN5O3
Molecular Weight545.74 g/mol
Exact Mass545.37
IUPAC NameN-[3-(3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)-1-[4-(4-fluorocyclohexyl)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
SMILESCN1CC(C2CCC(F)CC2)C2(CCCN(C(=O)C(CC3C=NC4CCCCC34)NC(=O)C(C)(C)N)C2)C1=O
InChIInChI=1S/C30H48FN5O3/c1-29(2,32)27(38)34-25(15-20-16-33-24-8-5-4-7-22(20)24)26(37)36-14-6-13-30(18-36)23(17-35(3)28(30)39)19-9-11-21(31)12-10-19/h16,19-25H,4-15,17-18,32H2,1-3H3,(H,34,38)
InChIKeyPFIYHODJDAKEIT-UHFFFAOYSA-N
XLogP3.08
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.74
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)-1-[4-(4-fluorocyclohexyl)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)-1-[4-(4-fluorocyclohexyl)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?
The IUPAC name of N-[3-(3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)-1-[4-(4-fluorocyclohexyl)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide (CID 123921948) is N-[3-(3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)-1-[4-(4-fluorocyclohexyl)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide.
What is the SMILES notation for N-[3-(3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)-1-[4-(4-fluorocyclohexyl)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?
The canonical SMILES for N-[3-(3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)-1-[4-(4-fluorocyclohexyl)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide is CN1CC(C2CCC(F)CC2)C2(CCCN(C(=O)C(CC3C=NC4CCCCC34)NC(=O)C(C)(C)N)C2)C1=O.
What is the InChIKey of N-[3-(3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)-1-[4-(4-fluorocyclohexyl)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?
The InChIKey is PFIYHODJDAKEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48FN5O3/c1-29(2,32)27(38)34-25(15-20-16-33-24-8-5-4-7-22(20)24)26(37)36-14-6-13-30(18-36)23(17-35(3)28(30)39)19-9-11-21(31)12-10-19/h16,19-25H,4-15,17-18,32H2,1-3H3,(H,34,38).
What are the key properties of N-[3-(3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)-1-[4-(4-fluorocyclohexyl)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?
N-[3-(3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)-1-[4-(4-fluorocyclohexyl)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide has a molecular weight of 545.74 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)-1-[4-(4-fluorocyclohexyl)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide is sourced from PubChem (CID 123921948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).