N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanamide

C30H44N4O5 — CID 134394448

IUPACN-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanamide
SMILESCOC(CN(C)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(c2ccccn2)CCO3)c1)OC
InChIInChI=1S/C30H44N4O5/c1-32(23-29(36-2)37-3)28(35)11-19-38-18-10-25-7-6-8-26(21-25)22-33-15-12-30(13-16-33)24-34(17-20-39-30)27-9-4-5-14-31-27/h4-9,14,21,29H,10-13,15-20,22-24H2,1-3H3
InChIKeyZVHPLBXQOJUQSI-UHFFFAOYSA-N
MW540.71 g/mol
LogP2.98
Rot. Bonds13

About N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanamide

N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanamide (PubChem CID 134394448) has the molecular formula C30H44N4O5 and a molecular weight of 540.71 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanamide
PubChem CID134394448
Molecular FormulaC30H44N4O5
Molecular Weight540.71 g/mol
Exact Mass540.33
IUPAC NameN-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanamide
SMILESCOC(CN(C)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(c2ccccn2)CCO3)c1)OC
InChIInChI=1S/C30H44N4O5/c1-32(23-29(36-2)37-3)28(35)11-19-38-18-10-25-7-6-8-26(21-25)22-33-15-12-30(13-16-33)24-34(17-20-39-30)27-9-4-5-14-31-27/h4-9,14,21,29H,10-13,15-20,22-24H2,1-3H3
InChIKeyZVHPLBXQOJUQSI-UHFFFAOYSA-N
XLogP2.98
TPSA76.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.71
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanamide (CID 134394448) is N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanamide is COC(CN(C)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(c2ccccn2)CCO3)c1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanamide?
The InChIKey is ZVHPLBXQOJUQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O5/c1-32(23-29(36-2)37-3)28(35)11-19-38-18-10-25-7-6-8-26(21-25)22-33-15-12-30(13-16-33)24-34(17-20-39-30)27-9-4-5-14-31-27/h4-9,14,21,29H,10-13,15-20,22-24H2,1-3H3.
What are the key properties of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanamide?
N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanamide has a molecular weight of 540.71 g/mol, XLogP of 2.98, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanamide is sourced from PubChem (CID 134394448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).