N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methylpiperidin-3-yl]-3,3-diamino-2-[(7Z)-6-fluoro-9-methyl-4-azabicyclo[6.1.1]deca-4,7-dien-3-yl]propanamide

C29H48FN7O2 — CID 138645621

IUPACN-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methylpiperidin-3-yl]-3,3-diamino-2-[(7Z)-6-fluoro-9-methyl-4-azabicyclo[6.1.1]deca-4,7-dien-3-yl]propanamide
SMILESCC(=O)N1CCC2(CCN(C3CCN(C)CC3NC(=O)C(C(N)N)C3CC4C/C(=C/C(F)/C=N\3)C4C)CC2)C1
InChIInChI=1S/C29H48FN7O2/c1-18-20-12-21(18)14-23(33-15-22(30)13-20)26(27(31)32)28(39)34-24-16-35(3)8-4-25(24)36-9-5-29(6-10-36)7-11-37(17-29)19(2)38/h13,15,18,21-27H,4-12,14,16-17,31-32H2,1-3H3,(H,34,39)/b20-13-,33-15-
InChIKeyFYBFACCTACBMSR-QGNUIUKBSA-N
MW545.75 g/mol
LogP1.13
Rot. Bonds5

About N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methylpiperidin-3-yl]-3,3-diamino-2-[(7Z)-6-fluoro-9-methyl-4-azabicyclo[6.1.1]deca-4,7-dien-3-yl]propanamide

N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methylpiperidin-3-yl]-3,3-diamino-2-[(7Z)-6-fluoro-9-methyl-4-azabicyclo[6.1.1]deca-4,7-dien-3-yl]propanamide (PubChem CID 138645621) has the molecular formula C29H48FN7O2 and a molecular weight of 545.75 g/mol. Its IUPAC name is N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methylpiperidin-3-yl]-3,3-diamino-2-[(7Z)-6-fluoro-9-methyl-4-azabicyclo[6.1.1]deca-4,7-dien-3-yl]propanamide.

Molecular Properties

Compound NameN-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methylpiperidin-3-yl]-3,3-diamino-2-[(7Z)-6-fluoro-9-methyl-4-azabicyclo[6.1.1]deca-4,7-dien-3-yl]propanamide
PubChem CID138645621
Molecular FormulaC29H48FN7O2
Molecular Weight545.75 g/mol
Exact Mass545.39
IUPAC NameN-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methylpiperidin-3-yl]-3,3-diamino-2-[(7Z)-6-fluoro-9-methyl-4-azabicyclo[6.1.1]deca-4,7-dien-3-yl]propanamide
SMILESCC(=O)N1CCC2(CCN(C3CCN(C)CC3NC(=O)C(C(N)N)C3CC4C/C(=C/C(F)/C=N\3)C4C)CC2)C1
InChIInChI=1S/C29H48FN7O2/c1-18-20-12-21(18)14-23(33-15-22(30)13-20)26(27(31)32)28(39)34-24-16-35(3)8-4-25(24)36-9-5-29(6-10-36)7-11-37(17-29)19(2)38/h13,15,18,21-27H,4-12,14,16-17,31-32H2,1-3H3,(H,34,39)/b20-13-,33-15-
InChIKeyFYBFACCTACBMSR-QGNUIUKBSA-N
XLogP1.13
TPSA120.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.75
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methylpiperidin-3-yl]-3,3-diamino-2-[(7Z)-6-fluoro-9-methyl-4-azabicyclo[6.1.1]deca-4,7-dien-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methylpiperidin-3-yl]-3,3-diamino-2-[(7Z)-6-fluoro-9-methyl-4-azabicyclo[6.1.1]deca-4,7-dien-3-yl]propanamide?
The IUPAC name of N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methylpiperidin-3-yl]-3,3-diamino-2-[(7Z)-6-fluoro-9-methyl-4-azabicyclo[6.1.1]deca-4,7-dien-3-yl]propanamide (CID 138645621) is N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methylpiperidin-3-yl]-3,3-diamino-2-[(7Z)-6-fluoro-9-methyl-4-azabicyclo[6.1.1]deca-4,7-dien-3-yl]propanamide.
What is the SMILES notation for N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methylpiperidin-3-yl]-3,3-diamino-2-[(7Z)-6-fluoro-9-methyl-4-azabicyclo[6.1.1]deca-4,7-dien-3-yl]propanamide?
The canonical SMILES for N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methylpiperidin-3-yl]-3,3-diamino-2-[(7Z)-6-fluoro-9-methyl-4-azabicyclo[6.1.1]deca-4,7-dien-3-yl]propanamide is CC(=O)N1CCC2(CCN(C3CCN(C)CC3NC(=O)C(C(N)N)C3CC4C/C(=C/C(F)/C=N\3)C4C)CC2)C1.
What is the InChIKey of N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methylpiperidin-3-yl]-3,3-diamino-2-[(7Z)-6-fluoro-9-methyl-4-azabicyclo[6.1.1]deca-4,7-dien-3-yl]propanamide?
The InChIKey is FYBFACCTACBMSR-QGNUIUKBSA-N. The full InChI is InChI=1S/C29H48FN7O2/c1-18-20-12-21(18)14-23(33-15-22(30)13-20)26(27(31)32)28(39)34-24-16-35(3)8-4-25(24)36-9-5-29(6-10-36)7-11-37(17-29)19(2)38/h13,15,18,21-27H,4-12,14,16-17,31-32H2,1-3H3,(H,34,39)/b20-13-,33-15-.
What are the key properties of N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methylpiperidin-3-yl]-3,3-diamino-2-[(7Z)-6-fluoro-9-methyl-4-azabicyclo[6.1.1]deca-4,7-dien-3-yl]propanamide?
N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methylpiperidin-3-yl]-3,3-diamino-2-[(7Z)-6-fluoro-9-methyl-4-azabicyclo[6.1.1]deca-4,7-dien-3-yl]propanamide has a molecular weight of 545.75 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methylpiperidin-3-yl]-3,3-diamino-2-[(7Z)-6-fluoro-9-methyl-4-azabicyclo[6.1.1]deca-4,7-dien-3-yl]propanamide is sourced from PubChem (CID 138645621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).