(5R,9S)-9-[[[4-(methylamino)-3-nitrophenyl]methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C16H21N5O4 — CID 97220311

IUPAC(5R,9S)-9-[[[4-(methylamino)-3-nitrophenyl]methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCNc1ccc(CNC[C@@H]2CCC[C@@]23NC(=O)NC3=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O4/c1-17-12-5-4-10(7-13(12)21(24)25)8-18-9-11-3-2-6-16(11)14(22)19-15(23)20-16/h4-5,7,11,17-18H,2-3,6,8-9H2,1H3,(H2,19,20,22,23)/t11-,16+/m0/s1
InChIKeyWYHJKIMBDUJETE-MEDUHNTESA-N
MW347.38 g/mol
LogP1.10
Rot. Bonds6

About (5R,9S)-9-[[[4-(methylamino)-3-nitrophenyl]methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

(5R,9S)-9-[[[4-(methylamino)-3-nitrophenyl]methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 97220311) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is (5R,9S)-9-[[[4-(methylamino)-3-nitrophenyl]methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name(5R,9S)-9-[[[4-(methylamino)-3-nitrophenyl]methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID97220311
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name(5R,9S)-9-[[[4-(methylamino)-3-nitrophenyl]methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCNc1ccc(CNC[C@@H]2CCC[C@@]23NC(=O)NC3=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O4/c1-17-12-5-4-10(7-13(12)21(24)25)8-18-9-11-3-2-6-16(11)14(22)19-15(23)20-16/h4-5,7,11,17-18H,2-3,6,8-9H2,1H3,(H2,19,20,22,23)/t11-,16+/m0/s1
InChIKeyWYHJKIMBDUJETE-MEDUHNTESA-N
XLogP1.10
TPSA125.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R,9S)-9-[[[4-(methylamino)-3-nitrophenyl]methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,9S)-9-[[[4-(methylamino)-3-nitrophenyl]methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of (5R,9S)-9-[[[4-(methylamino)-3-nitrophenyl]methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 97220311) is (5R,9S)-9-[[[4-(methylamino)-3-nitrophenyl]methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for (5R,9S)-9-[[[4-(methylamino)-3-nitrophenyl]methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for (5R,9S)-9-[[[4-(methylamino)-3-nitrophenyl]methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is CNc1ccc(CNC[C@@H]2CCC[C@@]23NC(=O)NC3=O)cc1[N+](=O)[O-].
What is the InChIKey of (5R,9S)-9-[[[4-(methylamino)-3-nitrophenyl]methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is WYHJKIMBDUJETE-MEDUHNTESA-N. The full InChI is InChI=1S/C16H21N5O4/c1-17-12-5-4-10(7-13(12)21(24)25)8-18-9-11-3-2-6-16(11)14(22)19-15(23)20-16/h4-5,7,11,17-18H,2-3,6,8-9H2,1H3,(H2,19,20,22,23)/t11-,16+/m0/s1.
What are the key properties of (5R,9S)-9-[[[4-(methylamino)-3-nitrophenyl]methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
(5R,9S)-9-[[[4-(methylamino)-3-nitrophenyl]methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 347.38 g/mol, XLogP of 1.10, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S)-9-[[[4-(methylamino)-3-nitrophenyl]methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 97220311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).