(4aR,6S,8aR)-6-N-[(3-methyl-2-pyridinyl)methyl]-4-N-propyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide

C20H30N4O3 — CID 162638248

IUPAC(4aR,6S,8aR)-6-N-[(3-methyl-2-pyridinyl)methyl]-4-N-propyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide
SMILESCCCNC(=O)N1CCO[C@@H]2CC[C@H](C(=O)NCc3ncccc3C)C[C@H]21
InChIInChI=1S/C20H30N4O3/c1-3-8-22-20(26)24-10-11-27-18-7-6-15(12-17(18)24)19(25)23-13-16-14(2)5-4-9-21-16/h4-5,9,15,17-18H,3,6-8,10-13H2,1-2H3,(H,22,26)(H,23,25)/t15-,17+,18+/m0/s1
InChIKeyMTZZRXJESQGHRK-CGTJXYLNSA-N
MW374.49 g/mol
LogP2.00
Rot. Bonds5

About (4aR,6S,8aR)-6-N-[(3-methyl-2-pyridinyl)methyl]-4-N-propyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide

(4aR,6S,8aR)-6-N-[(3-methyl-2-pyridinyl)methyl]-4-N-propyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide (PubChem CID 162638248) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is (4aR,6S,8aR)-6-N-[(3-methyl-2-pyridinyl)methyl]-4-N-propyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide.

Molecular Properties

Compound Name(4aR,6S,8aR)-6-N-[(3-methyl-2-pyridinyl)methyl]-4-N-propyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide
PubChem CID162638248
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name(4aR,6S,8aR)-6-N-[(3-methyl-2-pyridinyl)methyl]-4-N-propyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide
SMILESCCCNC(=O)N1CCO[C@@H]2CC[C@H](C(=O)NCc3ncccc3C)C[C@H]21
InChIInChI=1S/C20H30N4O3/c1-3-8-22-20(26)24-10-11-27-18-7-6-15(12-17(18)24)19(25)23-13-16-14(2)5-4-9-21-16/h4-5,9,15,17-18H,3,6-8,10-13H2,1-2H3,(H,22,26)(H,23,25)/t15-,17+,18+/m0/s1
InChIKeyMTZZRXJESQGHRK-CGTJXYLNSA-N
XLogP2.00
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aR,6S,8aR)-6-N-[(3-methyl-2-pyridinyl)methyl]-4-N-propyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide with MolForge

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Related Compounds

(4aR,6S,8aR)-4-N-propyl-6-N-[3-(2H-tetrazol-5-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide
CID 157013706
4-[(3-methyl-2-pyridinyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784717
1-acetyl-N-[(3-methyl-2-pyridinyl)methyl]azetidine-3-carboxamide
CID 73440375
2-(hydroxymethyl)-N-[(3-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxamide
CID 111428254
(2S)-N-[(3-methyl-2-pyridinyl)methyl]morpholine-2-carboxamide
CID 92632288
(4aR,6S,8aR)-4-(3-hydroxypropanoyl)-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
CID 157014637
N-[(3-methyl-2-pyridinyl)methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119869411
N-[(3-methyl-2-pyridinyl)methyl]-2-(propylamino)acetamide
CID 63306613
trans-(1S,2S)-N-[(3-methyl-2-pyridinyl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 96526857
trans-(1R,2R)-N-[(3-methyl-2-pyridinyl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 96526858
2-[1-[(3-methyl-2-pyridinyl)methylcarbamoyl]pyrrolidin-2-yl]acetic acid
CID 63309541
3-methyl-N-[(3-methyl-2-pyridinyl)methyl]piperidine-1-carboxamide
CID 113232203

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-6-N-[(3-methyl-2-pyridinyl)methyl]-4-N-propyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide?
The IUPAC name of (4aR,6S,8aR)-6-N-[(3-methyl-2-pyridinyl)methyl]-4-N-propyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide (CID 162638248) is (4aR,6S,8aR)-6-N-[(3-methyl-2-pyridinyl)methyl]-4-N-propyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide.
What is the SMILES notation for (4aR,6S,8aR)-6-N-[(3-methyl-2-pyridinyl)methyl]-4-N-propyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide?
The canonical SMILES for (4aR,6S,8aR)-6-N-[(3-methyl-2-pyridinyl)methyl]-4-N-propyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide is CCCNC(=O)N1CCO[C@@H]2CC[C@H](C(=O)NCc3ncccc3C)C[C@H]21.
What is the InChIKey of (4aR,6S,8aR)-6-N-[(3-methyl-2-pyridinyl)methyl]-4-N-propyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide?
The InChIKey is MTZZRXJESQGHRK-CGTJXYLNSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-3-8-22-20(26)24-10-11-27-18-7-6-15(12-17(18)24)19(25)23-13-16-14(2)5-4-9-21-16/h4-5,9,15,17-18H,3,6-8,10-13H2,1-2H3,(H,22,26)(H,23,25)/t15-,17+,18+/m0/s1.
What are the key properties of (4aR,6S,8aR)-6-N-[(3-methyl-2-pyridinyl)methyl]-4-N-propyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide?
(4aR,6S,8aR)-6-N-[(3-methyl-2-pyridinyl)methyl]-4-N-propyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide has a molecular weight of 374.49 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-6-N-[(3-methyl-2-pyridinyl)methyl]-4-N-propyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide is sourced from PubChem (CID 162638248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).