[(6R,8R,10S)-10-methyl-8-[3-(phenylmethoxycarbonylamino)-4-pyridinyl]-1,4-dioxaspiro[4.5]decan-6-yl]carbamic acid

C23H27N3O6 — CID 90023505

IUPAC[(6R,8R,10S)-10-methyl-8-[3-(phenylmethoxycarbonylamino)-4-pyridinyl]-1,4-dioxaspiro[4.5]decan-6-yl]carbamic acid
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)OCc2ccccc2)C[C@@H](NC(=O)O)C12OCCO2
InChIInChI=1S/C23H27N3O6/c1-15-11-17(12-20(26-21(27)28)23(15)31-9-10-32-23)18-7-8-24-13-19(18)25-22(29)30-14-16-5-3-2-4-6-16/h2-8,13,15,17,20,26H,9-12,14H2,1H3,(H,25,29)(H,27,28)/t15-,17+,20+/m0/s1
InChIKeyAESVYFRZUGWLNK-XAUMDUMWSA-N
MW441.48 g/mol
LogP3.72
Rot. Bonds5

About [(6R,8R,10S)-10-methyl-8-[3-(phenylmethoxycarbonylamino)-4-pyridinyl]-1,4-dioxaspiro[4.5]decan-6-yl]carbamic acid

[(6R,8R,10S)-10-methyl-8-[3-(phenylmethoxycarbonylamino)-4-pyridinyl]-1,4-dioxaspiro[4.5]decan-6-yl]carbamic acid (PubChem CID 90023505) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is [(6R,8R,10S)-10-methyl-8-[3-(phenylmethoxycarbonylamino)-4-pyridinyl]-1,4-dioxaspiro[4.5]decan-6-yl]carbamic acid.

Molecular Properties

Compound Name[(6R,8R,10S)-10-methyl-8-[3-(phenylmethoxycarbonylamino)-4-pyridinyl]-1,4-dioxaspiro[4.5]decan-6-yl]carbamic acid
PubChem CID90023505
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name[(6R,8R,10S)-10-methyl-8-[3-(phenylmethoxycarbonylamino)-4-pyridinyl]-1,4-dioxaspiro[4.5]decan-6-yl]carbamic acid
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)OCc2ccccc2)C[C@@H](NC(=O)O)C12OCCO2
InChIInChI=1S/C23H27N3O6/c1-15-11-17(12-20(26-21(27)28)23(15)31-9-10-32-23)18-7-8-24-13-19(18)25-22(29)30-14-16-5-3-2-4-6-16/h2-8,13,15,17,20,26H,9-12,14H2,1H3,(H,25,29)(H,27,28)/t15-,17+,20+/m0/s1
InChIKeyAESVYFRZUGWLNK-XAUMDUMWSA-N
XLogP3.72
TPSA119.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(6S,8S,10R)-8-(3-amino-4-pyridinyl)-10-methyl-1,4-dioxaspiro[4.5]decan-6-yl]carbamate
CID 86705287
benzyl N-[(6R,8R,10S)-8-(3-amino-4-pyridinyl)-10-methyl-1,4-dioxaspiro[4.5]decan-6-yl]carbamate
CID 86705288
benzyl N-[4-(3-methylcyclohexyl)-3-pyridinyl]carbamate
CID 123289925
benzyl N-(3-methyl-4-pyridinyl)carbamate
CID 130580947
N-[4-[(6R,8R,10S)-6-amino-10-methyl-1,4-dioxaspiro[4.5]decan-8-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 72551164
benzyl N-(2-methyl-3-pyridinyl)carbamate
CID 10514300
benzyl N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methyl-4-pyridinyl]carbamate
CID 171613853
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
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
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067

Frequently Asked Questions

What is the IUPAC name of [(6R,8R,10S)-10-methyl-8-[3-(phenylmethoxycarbonylamino)-4-pyridinyl]-1,4-dioxaspiro[4.5]decan-6-yl]carbamic acid?
The IUPAC name of [(6R,8R,10S)-10-methyl-8-[3-(phenylmethoxycarbonylamino)-4-pyridinyl]-1,4-dioxaspiro[4.5]decan-6-yl]carbamic acid (CID 90023505) is [(6R,8R,10S)-10-methyl-8-[3-(phenylmethoxycarbonylamino)-4-pyridinyl]-1,4-dioxaspiro[4.5]decan-6-yl]carbamic acid.
What is the SMILES notation for [(6R,8R,10S)-10-methyl-8-[3-(phenylmethoxycarbonylamino)-4-pyridinyl]-1,4-dioxaspiro[4.5]decan-6-yl]carbamic acid?
The canonical SMILES for [(6R,8R,10S)-10-methyl-8-[3-(phenylmethoxycarbonylamino)-4-pyridinyl]-1,4-dioxaspiro[4.5]decan-6-yl]carbamic acid is C[C@H]1C[C@@H](c2ccncc2NC(=O)OCc2ccccc2)C[C@@H](NC(=O)O)C12OCCO2.
What is the InChIKey of [(6R,8R,10S)-10-methyl-8-[3-(phenylmethoxycarbonylamino)-4-pyridinyl]-1,4-dioxaspiro[4.5]decan-6-yl]carbamic acid?
The InChIKey is AESVYFRZUGWLNK-XAUMDUMWSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-15-11-17(12-20(26-21(27)28)23(15)31-9-10-32-23)18-7-8-24-13-19(18)25-22(29)30-14-16-5-3-2-4-6-16/h2-8,13,15,17,20,26H,9-12,14H2,1H3,(H,25,29)(H,27,28)/t15-,17+,20+/m0/s1.
What are the key properties of [(6R,8R,10S)-10-methyl-8-[3-(phenylmethoxycarbonylamino)-4-pyridinyl]-1,4-dioxaspiro[4.5]decan-6-yl]carbamic acid?
[(6R,8R,10S)-10-methyl-8-[3-(phenylmethoxycarbonylamino)-4-pyridinyl]-1,4-dioxaspiro[4.5]decan-6-yl]carbamic acid has a molecular weight of 441.48 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8R,10S)-10-methyl-8-[3-(phenylmethoxycarbonylamino)-4-pyridinyl]-1,4-dioxaspiro[4.5]decan-6-yl]carbamic acid is sourced from PubChem (CID 90023505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).