N-[4-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-3-yl]-3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide

C29H52FN7O2 — CID 138645956

IUPACN-[4-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-3-yl]-3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide
SMILESCCCCC1(C)CCC(F)/C=N\C(C(C(=O)NC2CNCCC2N2CCC3(CC2)CN(C(C)=O)C3)C(N)N)C1
InChIInChI=1S/C29H52FN7O2/c1-4-5-8-28(3)9-6-21(30)16-34-22(15-28)25(26(31)32)27(39)35-23-17-33-12-7-24(23)36-13-10-29(11-14-36)18-37(19-29)20(2)38/h16,21-26,33H,4-15,17-19,31-32H2,1-3H3,(H,35,39)/b34-16-
InChIKeyKYYCFUSFFFUQEB-MJXLXAJKSA-N
MW549.78 g/mol
LogP1.79
Rot. Bonds8

About N-[4-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-3-yl]-3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide

N-[4-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-3-yl]-3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide (PubChem CID 138645956) has the molecular formula C29H52FN7O2 and a molecular weight of 549.78 g/mol. Its IUPAC name is N-[4-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-3-yl]-3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-3-yl]-3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide
PubChem CID138645956
Molecular FormulaC29H52FN7O2
Molecular Weight549.78 g/mol
Exact Mass549.42
IUPAC NameN-[4-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-3-yl]-3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide
SMILESCCCCC1(C)CCC(F)/C=N\C(C(C(=O)NC2CNCCC2N2CCC3(CC2)CN(C(C)=O)C3)C(N)N)C1
InChIInChI=1S/C29H52FN7O2/c1-4-5-8-28(3)9-6-21(30)16-34-22(15-28)25(26(31)32)27(39)35-23-17-33-12-7-24(23)36-13-10-29(11-14-36)18-37(19-29)20(2)38/h16,21-26,33H,4-15,17-19,31-32H2,1-3H3,(H,35,39)/b34-16-
InChIKeyKYYCFUSFFFUQEB-MJXLXAJKSA-N
XLogP1.79
TPSA129.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.78
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-3-yl]-3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide?
The IUPAC name of N-[4-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-3-yl]-3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide (CID 138645956) is N-[4-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-3-yl]-3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide.
What is the SMILES notation for N-[4-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-3-yl]-3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide?
The canonical SMILES for N-[4-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-3-yl]-3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide is CCCCC1(C)CCC(F)/C=N\C(C(C(=O)NC2CNCCC2N2CCC3(CC2)CN(C(C)=O)C3)C(N)N)C1.
What is the InChIKey of N-[4-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-3-yl]-3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide?
The InChIKey is KYYCFUSFFFUQEB-MJXLXAJKSA-N. The full InChI is InChI=1S/C29H52FN7O2/c1-4-5-8-28(3)9-6-21(30)16-34-22(15-28)25(26(31)32)27(39)35-23-17-33-12-7-24(23)36-13-10-29(11-14-36)18-37(19-29)20(2)38/h16,21-26,33H,4-15,17-19,31-32H2,1-3H3,(H,35,39)/b34-16-.
What are the key properties of N-[4-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-3-yl]-3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide?
N-[4-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-3-yl]-3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide has a molecular weight of 549.78 g/mol, XLogP of 1.79, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-3-yl]-3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide is sourced from PubChem (CID 138645956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).