N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-[(8R)-1,8-diethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl]propanamide

C30H52FN7O2 — CID 155150750

IUPACN-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-[(8R)-1,8-diethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl]propanamide
SMILESCCC12CC(C(C(=O)NC3CNCCC3N3CCC4(CCN(C(C)=O)C4)CC3)C(N)N)/N=C\C(F)C[C@@]1(CC)C2
InChIInChI=1S/C30H52FN7O2/c1-4-29-14-21(31)16-35-22(15-30(29,5-2)18-29)25(26(32)33)27(40)36-23-17-34-10-6-24(23)37-11-7-28(8-12-37)9-13-38(19-28)20(3)39/h16,21-26,34H,4-15,17-19,32-33H2,1-3H3,(H,36,40)/b35-16-/t21?,22?,23?,24?,25?,29-,30?/m0/s1
InChIKeyCNEJXNNOBGDBGW-ZBCGJCBKSA-N
MW561.79 g/mol
LogP1.79
Rot. Bonds7

About N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-[(8R)-1,8-diethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl]propanamide

N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-[(8R)-1,8-diethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl]propanamide (PubChem CID 155150750) has the molecular formula C30H52FN7O2 and a molecular weight of 561.79 g/mol. Its IUPAC name is N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-[(8R)-1,8-diethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl]propanamide.

Molecular Properties

Compound NameN-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-[(8R)-1,8-diethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl]propanamide
PubChem CID155150750
Molecular FormulaC30H52FN7O2
Molecular Weight561.79 g/mol
Exact Mass561.42
IUPAC NameN-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-[(8R)-1,8-diethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl]propanamide
SMILESCCC12CC(C(C(=O)NC3CNCCC3N3CCC4(CCN(C(C)=O)C4)CC3)C(N)N)/N=C\C(F)C[C@@]1(CC)C2
InChIInChI=1S/C30H52FN7O2/c1-4-29-14-21(31)16-35-22(15-30(29,5-2)18-29)25(26(32)33)27(40)36-23-17-34-10-6-24(23)37-11-7-28(8-12-37)9-13-38(19-28)20(3)39/h16,21-26,34H,4-15,17-19,32-33H2,1-3H3,(H,36,40)/b35-16-/t21?,22?,23?,24?,25?,29-,30?/m0/s1
InChIKeyCNEJXNNOBGDBGW-ZBCGJCBKSA-N
XLogP1.79
TPSA129.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.79
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'}

Analyze N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-[(8R)-1,8-diethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-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)piperidin-3-yl]-3,3-diamino-2-[(8R)-1,8-diethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl]propanamide?
The IUPAC name of N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-[(8R)-1,8-diethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl]propanamide (CID 155150750) is N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-[(8R)-1,8-diethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl]propanamide.
What is the SMILES notation for N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-[(8R)-1,8-diethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl]propanamide?
The canonical SMILES for N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-[(8R)-1,8-diethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl]propanamide is CCC12CC(C(C(=O)NC3CNCCC3N3CCC4(CCN(C(C)=O)C4)CC3)C(N)N)/N=C\C(F)C[C@@]1(CC)C2.
What is the InChIKey of N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-[(8R)-1,8-diethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl]propanamide?
The InChIKey is CNEJXNNOBGDBGW-ZBCGJCBKSA-N. The full InChI is InChI=1S/C30H52FN7O2/c1-4-29-14-21(31)16-35-22(15-30(29,5-2)18-29)25(26(32)33)27(40)36-23-17-34-10-6-24(23)37-11-7-28(8-12-37)9-13-38(19-28)20(3)39/h16,21-26,34H,4-15,17-19,32-33H2,1-3H3,(H,36,40)/b35-16-/t21?,22?,23?,24?,25?,29-,30?/m0/s1.
What are the key properties of N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-[(8R)-1,8-diethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl]propanamide?
N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-[(8R)-1,8-diethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl]propanamide has a molecular weight of 561.79 g/mol, XLogP of 1.79, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-[(8R)-1,8-diethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl]propanamide is sourced from PubChem (CID 155150750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).