1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone

C29H39NO4 — CID 21046343

IUPAC1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone
SMILESCc1cc2c(cc1Cc1ccc(C(=O)N3CCC4(CC3)OCCCO4)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C29H39NO4/c1-20-17-23-24(28(4,5)10-9-27(23,2)3)19-21(20)18-22-7-8-25(34-22)26(31)30-13-11-29(12-14-30)32-15-6-16-33-29/h7-8,17,19H,6,9-16,18H2,1-5H3
InChIKeyYRIHSEVAPITHRE-UHFFFAOYSA-N
MW465.63 g/mol
LogP5.90
Rot. Bonds3

About 1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone

1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone (PubChem CID 21046343) has the molecular formula C29H39NO4 and a molecular weight of 465.63 g/mol. Its IUPAC name is 1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone
PubChem CID21046343
Molecular FormulaC29H39NO4
Molecular Weight465.63 g/mol
Exact Mass465.29
IUPAC Name1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone
SMILESCc1cc2c(cc1Cc1ccc(C(=O)N3CCC4(CC3)OCCCO4)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C29H39NO4/c1-20-17-23-24(28(4,5)10-9-27(23,2)3)19-21(20)18-22-7-8-25(34-22)26(31)30-13-11-29(12-14-30)32-15-6-16-33-29/h7-8,17,19H,6,9-16,18H2,1-5H3
InChIKeyYRIHSEVAPITHRE-UHFFFAOYSA-N
XLogP5.90
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-hydroxy-4-phenylpiperidin-1-yl)-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone
CID 21045697
(3-methylpiperidin-1-yl)-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone
CID 21045568
N-[1-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]pyrrolidin-3-yl]acetamide
CID 21046750
(2S)-1-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]pyrrolidine-2-carboxamide
CID 58696940
8-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 21046344
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-yl]methanone
CID 3409203
N,N-bis(2-hydroxyethyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048436
N-[(1-carbamimidoylpiperidin-4-yl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046762
N-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 58696848
[5-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3610245
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(2-methylphenyl)sulfinylmethyl]furan-2-yl]methanone
CID 20859556
N-benzyl-N-(2-morpholin-4-ylethyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048292

Frequently Asked Questions

What is the IUPAC name of 1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone?
The IUPAC name of 1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone (CID 21046343) is 1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone.
What is the SMILES notation for 1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone?
The canonical SMILES for 1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone is Cc1cc2c(cc1Cc1ccc(C(=O)N3CCC4(CC3)OCCCO4)o1)C(C)(C)CCC2(C)C.
What is the InChIKey of 1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone?
The InChIKey is YRIHSEVAPITHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO4/c1-20-17-23-24(28(4,5)10-9-27(23,2)3)19-21(20)18-22-7-8-25(34-22)26(31)30-13-11-29(12-14-30)32-15-6-16-33-29/h7-8,17,19H,6,9-16,18H2,1-5H3.
What are the key properties of 1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone?
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone has a molecular weight of 465.63 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone is sourced from PubChem (CID 21046343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).