ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate

C32H39N5O6 — CID 58234539

IUPACethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate
SMILESCCOC(=O)N(Cc1ccc(-c2ccc(CN3CCCC3)cc2)cc1)c1cc(OCC2CCOCC2)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C32H39N5O6/c1-2-42-32(38)36(28-19-29(34-31(33)30(28)37(39)40)43-22-25-13-17-41-18-14-25)21-24-7-11-27(12-8-24)26-9-5-23(6-10-26)20-35-15-3-4-16-35/h5-12,19,25H,2-4,13-18,20-22H2,1H3,(H2,33,34)
InChIKeyQRITZZAYCKVJPQ-UHFFFAOYSA-N
MW589.69 g/mol
LogP5.80
Rot. Bonds11

About ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate

ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate (PubChem CID 58234539) has the molecular formula C32H39N5O6 and a molecular weight of 589.69 g/mol. Its IUPAC name is ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate
PubChem CID58234539
Molecular FormulaC32H39N5O6
Molecular Weight589.69 g/mol
Exact Mass589.29
IUPAC Nameethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate
SMILESCCOC(=O)N(Cc1ccc(-c2ccc(CN3CCCC3)cc2)cc1)c1cc(OCC2CCOCC2)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C32H39N5O6/c1-2-42-32(38)36(28-19-29(34-31(33)30(28)37(39)40)43-22-25-13-17-41-18-14-25)21-24-7-11-27(12-8-24)26-9-5-23(6-10-26)20-35-15-3-4-16-35/h5-12,19,25H,2-4,13-18,20-22H2,1H3,(H2,33,34)
InChIKeyQRITZZAYCKVJPQ-UHFFFAOYSA-N
XLogP5.80
TPSA133.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate?
The IUPAC name of ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate (CID 58234539) is ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate?
The canonical SMILES for ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate is CCOC(=O)N(Cc1ccc(-c2ccc(CN3CCCC3)cc2)cc1)c1cc(OCC2CCOCC2)nc(N)c1[N+](=O)[O-].
What is the InChIKey of ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate?
The InChIKey is QRITZZAYCKVJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O6/c1-2-42-32(38)36(28-19-29(34-31(33)30(28)37(39)40)43-22-25-13-17-41-18-14-25)21-24-7-11-27(12-8-24)26-9-5-23(6-10-26)20-35-15-3-4-16-35/h5-12,19,25H,2-4,13-18,20-22H2,1H3,(H2,33,34).
What are the key properties of ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate?
ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate has a molecular weight of 589.69 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 58234539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).