N-[(4'aR)-3'-(2-methoxyphenyl)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-8'-yl]acetamide

C26H29N5O5 — CID 41102334

IUPACN-[(4'aR)-3'-(2-methoxyphenyl)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-8'-yl]acetamide
SMILESCOc1ccccc1N1CCN2c3ccc(NC(C)=O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1
InChIInChI=1S/C26H29N5O5/c1-16(32)27-18-9-10-19-17(13-18)14-26(23(33)28(2)25(35)29(3)24(26)34)22-15-30(11-12-31(19)22)20-7-5-6-8-21(20)36-4/h5-10,13,22H,11-12,14-15H2,1-4H3,(H,27,32)/t22-/m0/s1
InChIKeyBSFSGTOPYBBIRO-QFIPXVFZSA-N
MW491.55 g/mol
LogP1.94
Rot. Bonds3

About N-[(4'aR)-3'-(2-methoxyphenyl)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-8'-yl]acetamide

N-[(4'aR)-3'-(2-methoxyphenyl)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-8'-yl]acetamide (PubChem CID 41102334) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is N-[(4'aR)-3'-(2-methoxyphenyl)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-8'-yl]acetamide.

Molecular Properties

Compound NameN-[(4'aR)-3'-(2-methoxyphenyl)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-8'-yl]acetamide
PubChem CID41102334
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC NameN-[(4'aR)-3'-(2-methoxyphenyl)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-8'-yl]acetamide
SMILESCOc1ccccc1N1CCN2c3ccc(NC(C)=O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1
InChIInChI=1S/C26H29N5O5/c1-16(32)27-18-9-10-19-17(13-18)14-26(23(33)28(2)25(35)29(3)24(26)34)22-15-30(11-12-31(19)22)20-7-5-6-8-21(20)36-4/h5-10,13,22H,11-12,14-15H2,1-4H3,(H,27,32)/t22-/m0/s1
InChIKeyBSFSGTOPYBBIRO-QFIPXVFZSA-N
XLogP1.94
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[(4'aR)-3'-(2-methoxyphenyl)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-8'-yl]acetamide with MolForge

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Related Compounds

N-[3'-(2-methoxyphenyl)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-8'-yl]propanamide
CID 4908173
N-[(4'aR)-3'-(2-methoxyphenyl)-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-8'-yl]acetamide
CID 51579059
8'-(2,5-dimethylpyrrol-1-yl)-3'-(2-methoxyphenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4899660
N-[(4aR)-1',3'-dimethyl-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-8-yl]acetamide
CID 7692573
(4'aS)-3'-(2-methoxyphenyl)-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 124818016
N-[(3'aS)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl]propanamide
CID 7643385
(4'aR,5S)-3'-(2-methoxyphenyl)-1-phenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 98442371
4-[(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)amino]-4-oxobut-2-enoic acid
CID 4870085
(E)-4-[(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)amino]-4-oxobut-2-enoic acid
CID 6221986
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]acetamide
CID 44590474
3'-benzyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4974735
(4'aR)-8'-amino-3'-ethyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 11907920

Frequently Asked Questions

What is the IUPAC name of N-[(4'aR)-3'-(2-methoxyphenyl)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-8'-yl]acetamide?
The IUPAC name of N-[(4'aR)-3'-(2-methoxyphenyl)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-8'-yl]acetamide (CID 41102334) is N-[(4'aR)-3'-(2-methoxyphenyl)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-8'-yl]acetamide.
What is the SMILES notation for N-[(4'aR)-3'-(2-methoxyphenyl)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-8'-yl]acetamide?
The canonical SMILES for N-[(4'aR)-3'-(2-methoxyphenyl)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-8'-yl]acetamide is COc1ccccc1N1CCN2c3ccc(NC(C)=O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1.
What is the InChIKey of N-[(4'aR)-3'-(2-methoxyphenyl)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-8'-yl]acetamide?
The InChIKey is BSFSGTOPYBBIRO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-16(32)27-18-9-10-19-17(13-18)14-26(23(33)28(2)25(35)29(3)24(26)34)22-15-30(11-12-31(19)22)20-7-5-6-8-21(20)36-4/h5-10,13,22H,11-12,14-15H2,1-4H3,(H,27,32)/t22-/m0/s1.
What are the key properties of N-[(4'aR)-3'-(2-methoxyphenyl)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-8'-yl]acetamide?
N-[(4'aR)-3'-(2-methoxyphenyl)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-8'-yl]acetamide has a molecular weight of 491.55 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4'aR)-3'-(2-methoxyphenyl)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-8'-yl]acetamide is sourced from PubChem (CID 41102334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).