2-[5-chloro-2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]-3-[2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]butanedioic acid

C62H65ClN4O8 — CID 91441558

IUPAC2-[5-chloro-2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]-3-[2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]butanedioic acid
SMILESO=C(O)C(c1ccccc1C(=O)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1)C(C(=O)O)c1cc(Cl)ccc1C(=O)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1
InChIInChI=1S/C62H65ClN4O8/c63-46-23-24-51(58(69)67-39-31-62(32-40-67)27-35-65(36-28-62)43-45-14-8-12-22-54(45)75-48-17-5-2-6-18-48)52(41-46)56(60(72)73)55(59(70)71)49-19-9-10-20-50(49)57(68)66-37-29-61(30-38-66)25-33-64(34-26-61)42-44-13-7-11-21-53(44)74-47-15-3-1-4-16-47/h1-24,41,55-56H,25-40,42-43H2,(H,70,71)(H,72,73)
InChIKeyMPSIWINJAWITPL-UHFFFAOYSA-N
MW1029.68 g/mol
LogP12.00
Rot. Bonds15

About 2-[5-chloro-2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]-3-[2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]butanedioic acid

2-[5-chloro-2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]-3-[2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]butanedioic acid (PubChem CID 91441558) has the molecular formula C62H65ClN4O8 and a molecular weight of 1029.68 g/mol. Its IUPAC name is 2-[5-chloro-2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]-3-[2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]butanedioic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]-3-[2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]butanedioic acid
PubChem CID91441558
Molecular FormulaC62H65ClN4O8
Molecular Weight1029.68 g/mol
Exact Mass1028.45
IUPAC Name2-[5-chloro-2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]-3-[2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]butanedioic acid
SMILESO=C(O)C(c1ccccc1C(=O)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1)C(C(=O)O)c1cc(Cl)ccc1C(=O)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1
InChIInChI=1S/C62H65ClN4O8/c63-46-23-24-51(58(69)67-39-31-62(32-40-67)27-35-65(36-28-62)43-45-14-8-12-22-54(45)75-48-17-5-2-6-18-48)52(41-46)56(60(72)73)55(59(70)71)49-19-9-10-20-50(49)57(68)66-37-29-61(30-38-66)25-33-64(34-26-61)42-44-13-7-11-21-53(44)74-47-15-3-1-4-16-47/h1-24,41,55-56H,25-40,42-43H2,(H,70,71)(H,72,73)
InChIKeyMPSIWINJAWITPL-UHFFFAOYSA-N
XLogP12.00
TPSA140.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.68
LogP ≤ 512.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-chloro-2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]-3-[2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]butanedioic acid with MolForge

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Related Compounds

(4-chlorophenyl)-[7-[(2-phenoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]methanone
CID 69432700
(4-chlorophenyl)-[8-[[2-(4-fluorophenoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone
CID 69426372
(4-chlorophenyl)-[2-[[2-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone
CID 69426187
(4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 69427957
(4-chloro-2-methylsulfonylphenyl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone
CID 69430170
3-oxa-9-azaspiro[5.5]undecan-9-yl-(2-phenoxyphenyl)methanone
CID 91784088
9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 67535423
(2-chloro-4-pyridinyl)-[9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 11281781
(2-phenoxyphenyl)-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylmethanone
CID 175091556
naphthalen-2-yl-[9-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 69428050
3-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-pyridin-2-one
CID 58172801
1-[4-[9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]ethanone
CID 11235882

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]-3-[2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]butanedioic acid?
The IUPAC name of 2-[5-chloro-2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]-3-[2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]butanedioic acid (CID 91441558) is 2-[5-chloro-2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]-3-[2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]butanedioic acid.
What is the SMILES notation for 2-[5-chloro-2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]-3-[2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]butanedioic acid?
The canonical SMILES for 2-[5-chloro-2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]-3-[2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]butanedioic acid is O=C(O)C(c1ccccc1C(=O)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1)C(C(=O)O)c1cc(Cl)ccc1C(=O)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1.
What is the InChIKey of 2-[5-chloro-2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]-3-[2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]butanedioic acid?
The InChIKey is MPSIWINJAWITPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H65ClN4O8/c63-46-23-24-51(58(69)67-39-31-62(32-40-67)27-35-65(36-28-62)43-45-14-8-12-22-54(45)75-48-17-5-2-6-18-48)52(41-46)56(60(72)73)55(59(70)71)49-19-9-10-20-50(49)57(68)66-37-29-61(30-38-66)25-33-64(34-26-61)42-44-13-7-11-21-53(44)74-47-15-3-1-4-16-47/h1-24,41,55-56H,25-40,42-43H2,(H,70,71)(H,72,73).
What are the key properties of 2-[5-chloro-2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]-3-[2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]butanedioic acid?
2-[5-chloro-2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]-3-[2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]butanedioic acid has a molecular weight of 1029.68 g/mol, XLogP of 12.00, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]-3-[2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]butanedioic acid is sourced from PubChem (CID 91441558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).