N-[(3-methoxythiophen-2-yl)methyl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]nitrous amide

C22H29N3O3S — CID 171390049

IUPACN-[(3-methoxythiophen-2-yl)methyl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]nitrous amide
SMILESCOc1ccsc1CN(CC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1)N=O
InChIInChI=1S/C22H29N3O3S/c1-27-18-7-15-29-19(18)16-25(24-26)13-10-21(20-6-2-5-12-23-20)11-14-28-22(17-21)8-3-4-9-22/h2,5-7,12,15H,3-4,8-11,13-14,16-17H2,1H3/t21-/m1/s1
InChIKeyGRZCAWMTIJQEMP-OAQYLSRUSA-N
MW415.56 g/mol
LogP5.09
Rot. Bonds8

About N-[(3-methoxythiophen-2-yl)methyl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]nitrous amide

N-[(3-methoxythiophen-2-yl)methyl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]nitrous amide (PubChem CID 171390049) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[(3-methoxythiophen-2-yl)methyl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]nitrous amide.

Molecular Properties

Compound NameN-[(3-methoxythiophen-2-yl)methyl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]nitrous amide
PubChem CID171390049
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-[(3-methoxythiophen-2-yl)methyl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]nitrous amide
SMILESCOc1ccsc1CN(CC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1)N=O
InChIInChI=1S/C22H29N3O3S/c1-27-18-7-15-29-19(18)16-25(24-26)13-10-21(20-6-2-5-12-23-20)11-14-28-22(17-21)8-3-4-9-22/h2,5-7,12,15H,3-4,8-11,13-14,16-17H2,1H3/t21-/m1/s1
InChIKeyGRZCAWMTIJQEMP-OAQYLSRUSA-N
XLogP5.09
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3-methoxythiophen-2-yl)methyl-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]amino] benzoate
CID 166671843
acetic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 166671799
carbonic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 166671824
N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;octadecanoic acid
CID 166671855
N-[[3-(cyclopropylmethoxy)thiophen-2-yl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride
CID 174937410
2-[(9R)-9-(3-methylbutyl)-6-oxaspiro[4.5]decan-9-yl]pyridine
CID 140910140
2-[9-[4-[3-(trifluoromethyl)thiophen-2-yl]butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
CID 159168037
N-[(2,3-dimethoxyphenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 134303904
3-methoxy-2-methyl-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine
CID 158041269
5-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride
CID 174938354
6-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 138478997
2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[2,2,4,4-tetradeuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
CID 159649480

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxythiophen-2-yl)methyl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]nitrous amide?
The IUPAC name of N-[(3-methoxythiophen-2-yl)methyl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]nitrous amide (CID 171390049) is N-[(3-methoxythiophen-2-yl)methyl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]nitrous amide.
What is the SMILES notation for N-[(3-methoxythiophen-2-yl)methyl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]nitrous amide?
The canonical SMILES for N-[(3-methoxythiophen-2-yl)methyl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]nitrous amide is COc1ccsc1CN(CC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1)N=O.
What is the InChIKey of N-[(3-methoxythiophen-2-yl)methyl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]nitrous amide?
The InChIKey is GRZCAWMTIJQEMP-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-27-18-7-15-29-19(18)16-25(24-26)13-10-21(20-6-2-5-12-23-20)11-14-28-22(17-21)8-3-4-9-22/h2,5-7,12,15H,3-4,8-11,13-14,16-17H2,1H3/t21-/m1/s1.
What are the key properties of N-[(3-methoxythiophen-2-yl)methyl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]nitrous amide?
N-[(3-methoxythiophen-2-yl)methyl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]nitrous amide has a molecular weight of 415.56 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxythiophen-2-yl)methyl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]nitrous amide is sourced from PubChem (CID 171390049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).