(4aS,8aR)-N-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide

C18H32N6O — CID 100906866

IUPAC(4aS,8aR)-N-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
SMILESCN1CC[C@@H]2[C@@H](CCCN2C(=O)NC[C@H](c2cnn(C)c2)N(C)C)C1
InChIInChI=1S/C18H32N6O/c1-21(2)17(15-10-20-23(4)13-15)11-19-18(25)24-8-5-6-14-12-22(3)9-7-16(14)24/h10,13-14,16-17H,5-9,11-12H2,1-4H3,(H,19,25)/t14-,16+,17+/m0/s1
InChIKeyUOMCGJIVLAUUOE-USXIJHARSA-N
MW348.50 g/mol
LogP1.15
Rot. Bonds4

About (4aS,8aR)-N-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide

(4aS,8aR)-N-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide (PubChem CID 100906866) has the molecular formula C18H32N6O and a molecular weight of 348.50 g/mol. Its IUPAC name is (4aS,8aR)-N-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide.

Molecular Properties

Compound Name(4aS,8aR)-N-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
PubChem CID100906866
Molecular FormulaC18H32N6O
Molecular Weight348.50 g/mol
Exact Mass348.26
IUPAC Name(4aS,8aR)-N-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
SMILESCN1CC[C@@H]2[C@@H](CCCN2C(=O)NC[C@H](c2cnn(C)c2)N(C)C)C1
InChIInChI=1S/C18H32N6O/c1-21(2)17(15-10-20-23(4)13-15)11-19-18(25)24-8-5-6-14-12-22(3)9-7-16(14)24/h10,13-14,16-17H,5-9,11-12H2,1-4H3,(H,19,25)/t14-,16+,17+/m0/s1
InChIKeyUOMCGJIVLAUUOE-USXIJHARSA-N
XLogP1.15
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-N-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide
CID 99831027
N-(4-hydroxy-2-phenylbutyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 110012592
4-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxamide
CID 86970486
3-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea
CID 124737436
(2R,6R)-N-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-ethyl-6-methylmorpholine-4-carboxamide
CID 99846425
N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-(2-oxoazocan-1-yl)acetamide
CID 126782275
(4aR,8aS)-N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 124622578
4-(2-chlorobenzoyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide
CID 86970487
6-methyl-N-(3-propan-2-yloxypropyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 75449507
(4aR,8aS)-N-(2-tert-butylsulfanylethyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 97341693
(4aR,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 96997650
N-[(2S)-4-[[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide
CID 95980508

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-N-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
The IUPAC name of (4aS,8aR)-N-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide (CID 100906866) is (4aS,8aR)-N-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide.
What is the SMILES notation for (4aS,8aR)-N-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
The canonical SMILES for (4aS,8aR)-N-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide is CN1CC[C@@H]2[C@@H](CCCN2C(=O)NC[C@H](c2cnn(C)c2)N(C)C)C1.
What is the InChIKey of (4aS,8aR)-N-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
The InChIKey is UOMCGJIVLAUUOE-USXIJHARSA-N. The full InChI is InChI=1S/C18H32N6O/c1-21(2)17(15-10-20-23(4)13-15)11-19-18(25)24-8-5-6-14-12-22(3)9-7-16(14)24/h10,13-14,16-17H,5-9,11-12H2,1-4H3,(H,19,25)/t14-,16+,17+/m0/s1.
What are the key properties of (4aS,8aR)-N-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
(4aS,8aR)-N-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide has a molecular weight of 348.50 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-N-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide is sourced from PubChem (CID 100906866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).