N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide

C25H46FN7O2 — CID 155150745

IUPACN-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide
SMILESCC(=O)N1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC3(CCCC3)CCC(F)CN2)CC1
InChIInChI=1S/C25H46FN7O2/c1-17(34)32-10-12-33(13-11-32)21-5-9-29-16-20(21)31-24(35)22(23(27)28)19-14-25(6-2-3-7-25)8-4-18(26)15-30-19/h18-23,29-30H,2-16,27-28H2,1H3,(H,31,35)
InChIKeyLDZOMOOOICHBSZ-UHFFFAOYSA-N
MW495.69 g/mol
LogP-0.10
Rot. Bonds5

About N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide

N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide (PubChem CID 155150745) has the molecular formula C25H46FN7O2 and a molecular weight of 495.69 g/mol. Its IUPAC name is N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide.

Molecular Properties

Compound NameN-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide
PubChem CID155150745
Molecular FormulaC25H46FN7O2
Molecular Weight495.69 g/mol
Exact Mass495.37
IUPAC NameN-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide
SMILESCC(=O)N1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC3(CCCC3)CCC(F)CN2)CC1
InChIInChI=1S/C25H46FN7O2/c1-17(34)32-10-12-33(13-11-32)21-5-9-29-16-20(21)31-24(35)22(23(27)28)19-14-25(6-2-3-7-25)8-4-18(26)15-30-19/h18-23,29-30H,2-16,27-28H2,1H3,(H,31,35)
InChIKeyLDZOMOOOICHBSZ-UHFFFAOYSA-N
XLogP-0.10
TPSA128.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
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-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide?
The IUPAC name of N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide (CID 155150745) is N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide.
What is the SMILES notation for N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide?
The canonical SMILES for N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide is CC(=O)N1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC3(CCCC3)CCC(F)CN2)CC1.
What is the InChIKey of N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide?
The InChIKey is LDZOMOOOICHBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46FN7O2/c1-17(34)32-10-12-33(13-11-32)21-5-9-29-16-20(21)31-24(35)22(23(27)28)19-14-25(6-2-3-7-25)8-4-18(26)15-30-19/h18-23,29-30H,2-16,27-28H2,1H3,(H,31,35).
What are the key properties of N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide?
N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide has a molecular weight of 495.69 g/mol, XLogP of -0.10, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide is sourced from PubChem (CID 155150745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).