tert-butyl N-[(4R)-8-[6-amino-3-(aminomethoxymethyl)-5-iodo-2-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate

C21H34IN5O3 — CID 167210218

IUPACtert-butyl N-[(4R)-8-[6-amino-3-(aminomethoxymethyl)-5-iodo-2-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC12CCN(c1nc(N)c(I)cc1COCN)CC2
InChIInChI=1S/C21H34IN5O3/c1-20(2,3)30-19(28)25-16-5-4-6-21(16)7-9-27(10-8-21)18-14(12-29-13-23)11-15(22)17(24)26-18/h11,16H,4-10,12-13,23H2,1-3H3,(H2,24,26)(H,25,28)/t16-/m1/s1
InChIKeyYQRUJRRXRLYPNF-MRXNPFEDSA-N
MW531.44 g/mol
LogP3.37
Rot. Bonds5

About tert-butyl N-[(4R)-8-[6-amino-3-(aminomethoxymethyl)-5-iodo-2-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(4R)-8-[6-amino-3-(aminomethoxymethyl)-5-iodo-2-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 167210218) has the molecular formula C21H34IN5O3 and a molecular weight of 531.44 g/mol. Its IUPAC name is tert-butyl N-[(4R)-8-[6-amino-3-(aminomethoxymethyl)-5-iodo-2-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-8-[6-amino-3-(aminomethoxymethyl)-5-iodo-2-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID167210218
Molecular FormulaC21H34IN5O3
Molecular Weight531.44 g/mol
Exact Mass531.17
IUPAC Nametert-butyl N-[(4R)-8-[6-amino-3-(aminomethoxymethyl)-5-iodo-2-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC12CCN(c1nc(N)c(I)cc1COCN)CC2
InChIInChI=1S/C21H34IN5O3/c1-20(2,3)30-19(28)25-16-5-4-6-21(16)7-9-27(10-8-21)18-14(12-29-13-23)11-15(22)17(24)26-18/h11,16H,4-10,12-13,23H2,1-3H3,(H2,24,26)(H,25,28)/t16-/m1/s1
InChIKeyYQRUJRRXRLYPNF-MRXNPFEDSA-N
XLogP3.37
TPSA115.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.44
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-8-[6-amino-3-(aminomethoxymethyl)-5-iodo-2-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-8-[6-amino-3-(aminomethoxymethyl)-5-iodo-2-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate (CID 167210218) is tert-butyl N-[(4R)-8-[6-amino-3-(aminomethoxymethyl)-5-iodo-2-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-8-[6-amino-3-(aminomethoxymethyl)-5-iodo-2-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-8-[6-amino-3-(aminomethoxymethyl)-5-iodo-2-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCC12CCN(c1nc(N)c(I)cc1COCN)CC2.
What is the InChIKey of tert-butyl N-[(4R)-8-[6-amino-3-(aminomethoxymethyl)-5-iodo-2-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is YQRUJRRXRLYPNF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H34IN5O3/c1-20(2,3)30-19(28)25-16-5-4-6-21(16)7-9-27(10-8-21)18-14(12-29-13-23)11-15(22)17(24)26-18/h11,16H,4-10,12-13,23H2,1-3H3,(H2,24,26)(H,25,28)/t16-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-8-[6-amino-3-(aminomethoxymethyl)-5-iodo-2-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(4R)-8-[6-amino-3-(aminomethoxymethyl)-5-iodo-2-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 531.44 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-8-[6-amino-3-(aminomethoxymethyl)-5-iodo-2-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 167210218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).