N-[[3-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide

C35H42N2O6 — CID 6690081

About N-[[3-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide

N-[[3-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (PubChem CID 6690081) has the molecular formula C35H42N2O6 and a molecular weight of 586.73 g/mol. Its IUPAC name is N-[[3-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• PubChem CID: 6690081
• Molecular Formula: C35H42N2O6
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.30
• IUPAC Name: N-[[3-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• SMILES: CC(=O)NCc1cccc(-c2ccc([C@H]3O[C@@H](CN4CCC5(CC4)OCCO5)[C@@H](C)[C@@H](c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C35H42N2O6/c1-24-32(22-37-16-14-35(15-17-37)40-18-19-41-35)42-34(43-33(24)29-8-6-26(23-38)7-9-29)30-12-10-28(11-13-30)31-5-3-4-27(20-31)21-36-25(2)39/h3-13,20,24,32-34,38H,14-19,21-23H2,1-2H3,(H,36,39)/t24-,32+,33+,34+/m1/s1
• InChIKey: LQBYJYVGGPNROH-KSKMYWHUSA-N
• XLogP: 5.11
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?

The IUPAC name of N-[[3-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (CID 6690081) is N-[[3-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

What is the SMILES notation for N-[[3-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?

The canonical SMILES for N-[[3-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is CC(=O)NCc1cccc(-c2ccc([C@H]3O[C@@H](CN4CCC5(CC4)OCCO5)[C@@H](C)[C@@H](c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of N-[[3-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?

The InChIKey is LQBYJYVGGPNROH-KSKMYWHUSA-N. The full InChI is InChI=1S/C35H42N2O6/c1-24-32(22-37-16-14-35(15-17-37)40-18-19-41-35)42-34(43-33(24)29-8-6-26(23-38)7-9-29)30-12-10-28(11-13-30)31-5-3-4-27(20-31)21-36-25(2)39/h3-13,20,24,32-34,38H,14-19,21-23H2,1-2H3,(H,36,39)/t24-,32+,33+,34+/m1/s1.

What are the key properties of N-[[3-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?

N-[[3-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide has a molecular weight of 586.73 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 6690081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).