(3S)-8-(3,4-dichlorobenzoyl)-4-(furan-2-carbonyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C24H27Cl2N3O5 — CID 93138229

IUPAC(3S)-8-(3,4-dichlorobenzoyl)-4-(furan-2-carbonyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)N1C(=O)c1ccco1
InChIInChI=1S/C24H27Cl2N3O5/c1-15(2)13-27-21(30)19-14-34-24(29(19)23(32)20-4-3-11-33-20)7-9-28(10-8-24)22(31)16-5-6-17(25)18(26)12-16/h3-6,11-12,15,19H,7-10,13-14H2,1-2H3,(H,27,30)/t19-/m0/s1
InChIKeyKWSNXWHVTQYYER-IBGZPJMESA-N
MW508.40 g/mol
LogP3.83
Rot. Bonds5

About (3S)-8-(3,4-dichlorobenzoyl)-4-(furan-2-carbonyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

(3S)-8-(3,4-dichlorobenzoyl)-4-(furan-2-carbonyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93138229) has the molecular formula C24H27Cl2N3O5 and a molecular weight of 508.40 g/mol. Its IUPAC name is (3S)-8-(3,4-dichlorobenzoyl)-4-(furan-2-carbonyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S)-8-(3,4-dichlorobenzoyl)-4-(furan-2-carbonyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID93138229
Molecular FormulaC24H27Cl2N3O5
Molecular Weight508.40 g/mol
Exact Mass507.13
IUPAC Name(3S)-8-(3,4-dichlorobenzoyl)-4-(furan-2-carbonyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)N1C(=O)c1ccco1
InChIInChI=1S/C24H27Cl2N3O5/c1-15(2)13-27-21(30)19-14-34-24(29(19)23(32)20-4-3-11-33-20)7-9-28(10-8-24)22(31)16-5-6-17(25)18(26)12-16/h3-6,11-12,15,19H,7-10,13-14H2,1-2H3,(H,27,30)/t19-/m0/s1
InChIKeyKWSNXWHVTQYYER-IBGZPJMESA-N
XLogP3.83
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-8-(3-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138602
(3R)-8-(3,4-dichlorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 98420994
8-(1,3-benzodioxole-5-carbonyl)-4-benzoyl-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820937
(3S)-8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137867
4-(furan-2-carbonyl)-N-(furan-2-ylmethyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42821086
(3R)-8-(furan-2-carbonyl)-4-(3-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93144534
(3R)-8-(furan-2-carbonyl)-4-(4-methoxybenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 97478105
(3R)-8-(1,3-benzodioxole-5-carbonyl)-4-(furan-2-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138236
(3S)-8-(2,4-difluorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93136876
(3R)-8-(2,4-difluorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93136877
N-benzyl-8-(2,2-dimethylpropanoyl)-4-(furan-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 71954888
4,8-bis(furan-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 42820133

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(3,4-dichlorobenzoyl)-4-(furan-2-carbonyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3S)-8-(3,4-dichlorobenzoyl)-4-(furan-2-carbonyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93138229) is (3S)-8-(3,4-dichlorobenzoyl)-4-(furan-2-carbonyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S)-8-(3,4-dichlorobenzoyl)-4-(furan-2-carbonyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S)-8-(3,4-dichlorobenzoyl)-4-(furan-2-carbonyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is CC(C)CNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)N1C(=O)c1ccco1.
What is the InChIKey of (3S)-8-(3,4-dichlorobenzoyl)-4-(furan-2-carbonyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is KWSNXWHVTQYYER-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27Cl2N3O5/c1-15(2)13-27-21(30)19-14-34-24(29(19)23(32)20-4-3-11-33-20)7-9-28(10-8-24)22(31)16-5-6-17(25)18(26)12-16/h3-6,11-12,15,19H,7-10,13-14H2,1-2H3,(H,27,30)/t19-/m0/s1.
What are the key properties of (3S)-8-(3,4-dichlorobenzoyl)-4-(furan-2-carbonyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
(3S)-8-(3,4-dichlorobenzoyl)-4-(furan-2-carbonyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 508.40 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(3,4-dichlorobenzoyl)-4-(furan-2-carbonyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93138229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).