N-(2-morpholin-4-ylethyl)-3-[3-[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propylamino]-2-oxoethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propanamide

C31H43N7O9 — CID 44634140

IUPACN-(2-morpholin-4-ylethyl)-3-[3-[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propylamino]-2-oxoethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propanamide
SMILESO=C(CCC1(CC(=O)NCCCNc2ccc([N+](=O)[O-])c3nonc23)OOC2(O1)C1CC3CC(C1)CC2C3)NCCN1CCOCC1
InChIInChI=1S/C31H43N7O9/c39-26(34-8-9-37-10-12-43-13-11-37)4-5-30(44-31(46-45-30)22-15-20-14-21(17-22)18-23(31)16-20)19-27(40)33-7-1-6-32-24-2-3-25(38(41)42)29-28(24)35-47-36-29/h2-3,20-23,32H,1,4-19H2,(H,33,40)(H,34,39)
InChIKeyWUYQXKOPBMKNCQ-UHFFFAOYSA-N
MW657.73 g/mol
LogP2.49
Rot. Bonds14

About N-(2-morpholin-4-ylethyl)-3-[3-[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propylamino]-2-oxoethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propanamide

N-(2-morpholin-4-ylethyl)-3-[3-[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propylamino]-2-oxoethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propanamide (PubChem CID 44634140) has the molecular formula C31H43N7O9 and a molecular weight of 657.73 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-3-[3-[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propylamino]-2-oxoethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propanamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-3-[3-[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propylamino]-2-oxoethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propanamide
PubChem CID44634140
Molecular FormulaC31H43N7O9
Molecular Weight657.73 g/mol
Exact Mass657.31
IUPAC NameN-(2-morpholin-4-ylethyl)-3-[3-[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propylamino]-2-oxoethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propanamide
SMILESO=C(CCC1(CC(=O)NCCCNc2ccc([N+](=O)[O-])c3nonc23)OOC2(O1)C1CC3CC(C1)CC2C3)NCCN1CCOCC1
InChIInChI=1S/C31H43N7O9/c39-26(34-8-9-37-10-12-43-13-11-37)4-5-30(44-31(46-45-30)22-15-20-14-21(17-22)18-23(31)16-20)19-27(40)33-7-1-6-32-24-2-3-25(38(41)42)29-28(24)35-47-36-29/h2-3,20-23,32H,1,4-19H2,(H,33,40)(H,34,39)
InChIKeyWUYQXKOPBMKNCQ-UHFFFAOYSA-N
XLogP2.49
TPSA192.45 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.73
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-3-[3-[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propylamino]-2-oxoethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propanamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-3-[3-[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propylamino]-2-oxoethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propanamide (CID 44634140) is N-(2-morpholin-4-ylethyl)-3-[3-[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propylamino]-2-oxoethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propanamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-3-[3-[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propylamino]-2-oxoethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propanamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-3-[3-[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propylamino]-2-oxoethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propanamide is O=C(CCC1(CC(=O)NCCCNc2ccc([N+](=O)[O-])c3nonc23)OOC2(O1)C1CC3CC(C1)CC2C3)NCCN1CCOCC1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-3-[3-[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propylamino]-2-oxoethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propanamide?
The InChIKey is WUYQXKOPBMKNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O9/c39-26(34-8-9-37-10-12-43-13-11-37)4-5-30(44-31(46-45-30)22-15-20-14-21(17-22)18-23(31)16-20)19-27(40)33-7-1-6-32-24-2-3-25(38(41)42)29-28(24)35-47-36-29/h2-3,20-23,32H,1,4-19H2,(H,33,40)(H,34,39).
What are the key properties of N-(2-morpholin-4-ylethyl)-3-[3-[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propylamino]-2-oxoethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propanamide?
N-(2-morpholin-4-ylethyl)-3-[3-[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propylamino]-2-oxoethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propanamide has a molecular weight of 657.73 g/mol, XLogP of 2.49, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-3-[3-[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propylamino]-2-oxoethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propanamide is sourced from PubChem (CID 44634140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).