N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]-2-aminoacetamide

C20H32N4O — CID 70988480

IUPACN-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]-2-aminoacetamide
SMILESCCCN1C[C@H](CNC(=O)CN)C[C@@H]2c3cccc(NC)c3CC[C@H]21
InChIInChI=1S/C20H32N4O/c1-3-9-24-13-14(12-23-20(25)11-21)10-17-15-5-4-6-18(22-2)16(15)7-8-19(17)24/h4-6,14,17,19,22H,3,7-13,21H2,1-2H3,(H,23,25)/t14-,17+,19+/m0/s1
InChIKeyXRAABPUWDKTNLN-POZUXBRTSA-N
MW344.50 g/mol
LogP1.93
Rot. Bonds6

About N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]-2-aminoacetamide

N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]-2-aminoacetamide (PubChem CID 70988480) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]-2-aminoacetamide.

Molecular Properties

Compound NameN-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]-2-aminoacetamide
PubChem CID70988480
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC NameN-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]-2-aminoacetamide
SMILESCCCN1C[C@H](CNC(=O)CN)C[C@@H]2c3cccc(NC)c3CC[C@H]21
InChIInChI=1S/C20H32N4O/c1-3-9-24-13-14(12-23-20(25)11-21)10-17-15-5-4-6-18(22-2)16(15)7-8-19(17)24/h4-6,14,17,19,22H,3,7-13,21H2,1-2H3,(H,23,25)/t14-,17+,19+/m0/s1
InChIKeyXRAABPUWDKTNLN-POZUXBRTSA-N
XLogP1.93
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]-2-aminoacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]-2-aminoacetamide?
The IUPAC name of N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]-2-aminoacetamide (CID 70988480) is N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]-2-aminoacetamide.
What is the SMILES notation for N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]-2-aminoacetamide?
The canonical SMILES for N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]-2-aminoacetamide is CCCN1C[C@H](CNC(=O)CN)C[C@@H]2c3cccc(NC)c3CC[C@H]21.
What is the InChIKey of N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]-2-aminoacetamide?
The InChIKey is XRAABPUWDKTNLN-POZUXBRTSA-N. The full InChI is InChI=1S/C20H32N4O/c1-3-9-24-13-14(12-23-20(25)11-21)10-17-15-5-4-6-18(22-2)16(15)7-8-19(17)24/h4-6,14,17,19,22H,3,7-13,21H2,1-2H3,(H,23,25)/t14-,17+,19+/m0/s1.
What are the key properties of N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]-2-aminoacetamide?
N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]-2-aminoacetamide has a molecular weight of 344.50 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]-2-aminoacetamide is sourced from PubChem (CID 70988480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).