8-amino-N-[(5R)-5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-6-pentan-3-ylpiperidin-3-yl]-4-fluorospiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide

C36H62ClFN8O2 — CID 138645401

IUPAC8-amino-N-[(5R)-5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-6-pentan-3-ylpiperidin-3-yl]-4-fluorospiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide
SMILESCCC(CC)C1NCC(NC(=O)C2C(N)NC3CC(F)CNC2CC32CCCC2)C(N2CCC(C(=O)N3CCN4CCC3C4)CC2)[C@@H]1Cl
InChIInChI=1S/C36H62ClFN8O2/c1-3-22(4-2)31-30(37)32(45-13-7-23(8-14-45)35(48)46-16-15-44-12-9-25(46)21-44)27(20-41-31)42-34(47)29-26-18-36(10-5-6-11-36)28(43-33(29)39)17-24(38)19-40-26/h22-33,40-41,43H,3-21,39H2,1-2H3,(H,42,47)/t24?,25?,26?,27?,28?,29?,30-,31?,32?,33?/m1/s1
InChIKeyFRCPHFTYJXFVGX-HAPACZGGSA-N
MW693.40 g/mol
LogP2.01
Rot. Bonds7

About 8-amino-N-[(5R)-5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-6-pentan-3-ylpiperidin-3-yl]-4-fluorospiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide

8-amino-N-[(5R)-5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-6-pentan-3-ylpiperidin-3-yl]-4-fluorospiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide (PubChem CID 138645401) has the molecular formula C36H62ClFN8O2 and a molecular weight of 693.40 g/mol. Its IUPAC name is 8-amino-N-[(5R)-5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-6-pentan-3-ylpiperidin-3-yl]-4-fluorospiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide.

Molecular Properties

Compound Name8-amino-N-[(5R)-5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-6-pentan-3-ylpiperidin-3-yl]-4-fluorospiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide
PubChem CID138645401
Molecular FormulaC36H62ClFN8O2
Molecular Weight693.40 g/mol
Exact Mass692.47
IUPAC Name8-amino-N-[(5R)-5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-6-pentan-3-ylpiperidin-3-yl]-4-fluorospiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide
SMILESCCC(CC)C1NCC(NC(=O)C2C(N)NC3CC(F)CNC2CC32CCCC2)C(N2CCC(C(=O)N3CCN4CCC3C4)CC2)[C@@H]1Cl
InChIInChI=1S/C36H62ClFN8O2/c1-3-22(4-2)31-30(37)32(45-13-7-23(8-14-45)35(48)46-16-15-44-12-9-25(46)21-44)27(20-41-31)42-34(47)29-26-18-36(10-5-6-11-36)28(43-33(29)39)17-24(38)19-40-26/h22-33,40-41,43H,3-21,39H2,1-2H3,(H,42,47)/t24?,25?,26?,27?,28?,29?,30-,31?,32?,33?/m1/s1
InChIKeyFRCPHFTYJXFVGX-HAPACZGGSA-N
XLogP2.01
TPSA118.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.40
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 8-amino-N-[(5R)-5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-6-pentan-3-ylpiperidin-3-yl]-4-fluorospiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-amino-N-[(5R)-5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-6-pentan-3-ylpiperidin-3-yl]-4-fluorospiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide?
The IUPAC name of 8-amino-N-[(5R)-5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-6-pentan-3-ylpiperidin-3-yl]-4-fluorospiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide (CID 138645401) is 8-amino-N-[(5R)-5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-6-pentan-3-ylpiperidin-3-yl]-4-fluorospiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide.
What is the SMILES notation for 8-amino-N-[(5R)-5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-6-pentan-3-ylpiperidin-3-yl]-4-fluorospiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide?
The canonical SMILES for 8-amino-N-[(5R)-5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-6-pentan-3-ylpiperidin-3-yl]-4-fluorospiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide is CCC(CC)C1NCC(NC(=O)C2C(N)NC3CC(F)CNC2CC32CCCC2)C(N2CCC(C(=O)N3CCN4CCC3C4)CC2)[C@@H]1Cl.
What is the InChIKey of 8-amino-N-[(5R)-5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-6-pentan-3-ylpiperidin-3-yl]-4-fluorospiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide?
The InChIKey is FRCPHFTYJXFVGX-HAPACZGGSA-N. The full InChI is InChI=1S/C36H62ClFN8O2/c1-3-22(4-2)31-30(37)32(45-13-7-23(8-14-45)35(48)46-16-15-44-12-9-25(46)21-44)27(20-41-31)42-34(47)29-26-18-36(10-5-6-11-36)28(43-33(29)39)17-24(38)19-40-26/h22-33,40-41,43H,3-21,39H2,1-2H3,(H,42,47)/t24?,25?,26?,27?,28?,29?,30-,31?,32?,33?/m1/s1.
What are the key properties of 8-amino-N-[(5R)-5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-6-pentan-3-ylpiperidin-3-yl]-4-fluorospiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide?
8-amino-N-[(5R)-5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-6-pentan-3-ylpiperidin-3-yl]-4-fluorospiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide has a molecular weight of 693.40 g/mol, XLogP of 2.01, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-N-[(5R)-5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-6-pentan-3-ylpiperidin-3-yl]-4-fluorospiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide is sourced from PubChem (CID 138645401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).