benzyl N-[(6S,8S,10R)-8-(3-amino-4-pyridinyl)-10-methyl-1,4-dioxaspiro[4.5]decan-6-yl]carbamate

C22H27N3O4 — CID 86705287

IUPACbenzyl N-[(6S,8S,10R)-8-(3-amino-4-pyridinyl)-10-methyl-1,4-dioxaspiro[4.5]decan-6-yl]carbamate
SMILESC[C@@H]1C[C@H](c2ccncc2N)C[C@H](NC(=O)OCc2ccccc2)C12OCCO2
InChIInChI=1S/C22H27N3O4/c1-15-11-17(18-7-8-24-13-19(18)23)12-20(22(15)28-9-10-29-22)25-21(26)27-14-16-5-3-2-4-6-16/h2-8,13,15,17,20H,9-12,14,23H2,1H3,(H,25,26)/t15-,17+,20+/m1/s1
InChIKeyJEKNCTSJDGTEKM-SYNHAJSKSA-N
MW397.48 g/mol
LogP3.22
Rot. Bonds4

About benzyl N-[(6S,8S,10R)-8-(3-amino-4-pyridinyl)-10-methyl-1,4-dioxaspiro[4.5]decan-6-yl]carbamate

benzyl N-[(6S,8S,10R)-8-(3-amino-4-pyridinyl)-10-methyl-1,4-dioxaspiro[4.5]decan-6-yl]carbamate (PubChem CID 86705287) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is benzyl N-[(6S,8S,10R)-8-(3-amino-4-pyridinyl)-10-methyl-1,4-dioxaspiro[4.5]decan-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(6S,8S,10R)-8-(3-amino-4-pyridinyl)-10-methyl-1,4-dioxaspiro[4.5]decan-6-yl]carbamate
PubChem CID86705287
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Namebenzyl N-[(6S,8S,10R)-8-(3-amino-4-pyridinyl)-10-methyl-1,4-dioxaspiro[4.5]decan-6-yl]carbamate
SMILESC[C@@H]1C[C@H](c2ccncc2N)C[C@H](NC(=O)OCc2ccccc2)C12OCCO2
InChIInChI=1S/C22H27N3O4/c1-15-11-17(18-7-8-24-13-19(18)23)12-20(22(15)28-9-10-29-22)25-21(26)27-14-16-5-3-2-4-6-16/h2-8,13,15,17,20H,9-12,14,23H2,1H3,(H,25,26)/t15-,17+,20+/m1/s1
InChIKeyJEKNCTSJDGTEKM-SYNHAJSKSA-N
XLogP3.22
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(6S,8S,10R)-8-(3-amino-4-pyridinyl)-10-methyl-1,4-dioxaspiro[4.5]decan-6-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(6R,8R,10S)-8-(3-amino-4-pyridinyl)-10-methyl-1,4-dioxaspiro[4.5]decan-6-yl]carbamate
CID 86705288
[(6R,8R,10S)-10-methyl-8-[3-(phenylmethoxycarbonylamino)-4-pyridinyl]-1,4-dioxaspiro[4.5]decan-6-yl]carbamic acid
CID 90023505
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[4-(3-methylcyclohexyl)-3-pyridinyl]carbamate
CID 123289925
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
[(1R,3R,5S)-3-(3-amino-4-pyridinyl)-5-propan-2-ylcyclohexyl]carbamic acid
CID 70654626
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl 2-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]acetate
CID 147160619
benzyl N-(1-oxaspiro[2.5]octan-6-yl)carbamate
CID 15932630
(1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 118663296
methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate
CID 21307022

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(6S,8S,10R)-8-(3-amino-4-pyridinyl)-10-methyl-1,4-dioxaspiro[4.5]decan-6-yl]carbamate?
The IUPAC name of benzyl N-[(6S,8S,10R)-8-(3-amino-4-pyridinyl)-10-methyl-1,4-dioxaspiro[4.5]decan-6-yl]carbamate (CID 86705287) is benzyl N-[(6S,8S,10R)-8-(3-amino-4-pyridinyl)-10-methyl-1,4-dioxaspiro[4.5]decan-6-yl]carbamate.
What is the SMILES notation for benzyl N-[(6S,8S,10R)-8-(3-amino-4-pyridinyl)-10-methyl-1,4-dioxaspiro[4.5]decan-6-yl]carbamate?
The canonical SMILES for benzyl N-[(6S,8S,10R)-8-(3-amino-4-pyridinyl)-10-methyl-1,4-dioxaspiro[4.5]decan-6-yl]carbamate is C[C@@H]1C[C@H](c2ccncc2N)C[C@H](NC(=O)OCc2ccccc2)C12OCCO2.
What is the InChIKey of benzyl N-[(6S,8S,10R)-8-(3-amino-4-pyridinyl)-10-methyl-1,4-dioxaspiro[4.5]decan-6-yl]carbamate?
The InChIKey is JEKNCTSJDGTEKM-SYNHAJSKSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15-11-17(18-7-8-24-13-19(18)23)12-20(22(15)28-9-10-29-22)25-21(26)27-14-16-5-3-2-4-6-16/h2-8,13,15,17,20H,9-12,14,23H2,1H3,(H,25,26)/t15-,17+,20+/m1/s1.
What are the key properties of benzyl N-[(6S,8S,10R)-8-(3-amino-4-pyridinyl)-10-methyl-1,4-dioxaspiro[4.5]decan-6-yl]carbamate?
benzyl N-[(6S,8S,10R)-8-(3-amino-4-pyridinyl)-10-methyl-1,4-dioxaspiro[4.5]decan-6-yl]carbamate has a molecular weight of 397.48 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(6S,8S,10R)-8-(3-amino-4-pyridinyl)-10-methyl-1,4-dioxaspiro[4.5]decan-6-yl]carbamate is sourced from PubChem (CID 86705287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).