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

C30H55FN8O2 — CID 138645782

IUPAC3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCN1CCN(C(=O)C2CCN(C3CCNCC3NC(=O)C(C(N)N)C3CC4(CCCC4)CCC(F)CN3)CC2)CC1
InChIInChI=1S/C30H55FN8O2/c1-37-14-16-39(17-15-37)29(41)21-6-12-38(13-7-21)25-5-11-34-20-24(25)36-28(40)26(27(32)33)23-18-30(8-2-3-9-30)10-4-22(31)19-35-23/h21-27,34-35H,2-20,32-33H2,1H3,(H,36,40)
InChIKeyCIYYGVBAEMNLAN-UHFFFAOYSA-N
MW578.82 g/mol
LogP0.22
Rot. Bonds6

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

3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 138645782) has the molecular formula C30H55FN8O2 and a molecular weight of 578.82 g/mol. Its IUPAC name is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID138645782
Molecular FormulaC30H55FN8O2
Molecular Weight578.82 g/mol
Exact Mass578.44
IUPAC Name3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCN1CCN(C(=O)C2CCN(C3CCNCC3NC(=O)C(C(N)N)C3CC4(CCCC4)CCC(F)CN3)CC2)CC1
InChIInChI=1S/C30H55FN8O2/c1-37-14-16-39(17-15-37)29(41)21-6-12-38(13-7-21)25-5-11-34-20-24(25)36-28(40)26(27(32)33)23-18-30(8-2-3-9-30)10-4-22(31)19-35-23/h21-27,34-35H,2-20,32-33H2,1H3,(H,36,40)
InChIKeyCIYYGVBAEMNLAN-UHFFFAOYSA-N
XLogP0.22
TPSA131.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.82
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 138645782) is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is CN1CCN(C(=O)C2CCN(C3CCNCC3NC(=O)C(C(N)N)C3CC4(CCCC4)CCC(F)CN3)CC2)CC1.
What is the InChIKey of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is CIYYGVBAEMNLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55FN8O2/c1-37-14-16-39(17-15-37)29(41)21-6-12-38(13-7-21)25-5-11-34-20-24(25)36-28(40)26(27(32)33)23-18-30(8-2-3-9-30)10-4-22(31)19-35-23/h21-27,34-35H,2-20,32-33H2,1H3,(H,36,40).
What are the key properties of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 578.82 g/mol, XLogP of 0.22, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 138645782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).