N-[2-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]propanamide

C20H34N6O3 — CID 155491885

IUPACN-[2-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]propanamide
SMILESCCC(=O)NCC(=O)N1CCO[C@@H](CN2CCCN(C)CC2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C20H34N6O3/c1-4-18(27)21-13-19(28)26-10-11-29-17(20(26)16-12-22-24(3)14-16)15-25-7-5-6-23(2)8-9-25/h12,14,17,20H,4-11,13,15H2,1-3H3,(H,21,27)/t17-,20-/m0/s1
InChIKeyHVXLLDNRWQMLNG-PXNSSMCTSA-N
MW406.53 g/mol
LogP-0.15
Rot. Bonds6

About N-[2-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]propanamide

N-[2-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]propanamide (PubChem CID 155491885) has the molecular formula C20H34N6O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[2-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]propanamide.

Molecular Properties

Compound NameN-[2-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]propanamide
PubChem CID155491885
Molecular FormulaC20H34N6O3
Molecular Weight406.53 g/mol
Exact Mass406.27
IUPAC NameN-[2-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]propanamide
SMILESCCC(=O)NCC(=O)N1CCO[C@@H](CN2CCCN(C)CC2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C20H34N6O3/c1-4-18(27)21-13-19(28)26-10-11-29-17(20(26)16-12-22-24(3)14-16)15-25-7-5-6-23(2)8-9-25/h12,14,17,20H,4-11,13,15H2,1-3H3,(H,21,27)/t17-,20-/m0/s1
InChIKeyHVXLLDNRWQMLNG-PXNSSMCTSA-N
XLogP-0.15
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]propanamide?
The IUPAC name of N-[2-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]propanamide (CID 155491885) is N-[2-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]propanamide.
What is the SMILES notation for N-[2-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]propanamide?
The canonical SMILES for N-[2-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]propanamide is CCC(=O)NCC(=O)N1CCO[C@@H](CN2CCCN(C)CC2)[C@@H]1c1cnn(C)c1.
What is the InChIKey of N-[2-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]propanamide?
The InChIKey is HVXLLDNRWQMLNG-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H34N6O3/c1-4-18(27)21-13-19(28)26-10-11-29-17(20(26)16-12-22-24(3)14-16)15-25-7-5-6-23(2)8-9-25/h12,14,17,20H,4-11,13,15H2,1-3H3,(H,21,27)/t17-,20-/m0/s1.
What are the key properties of N-[2-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]propanamide?
N-[2-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]propanamide has a molecular weight of 406.53 g/mol, XLogP of -0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]propanamide is sourced from PubChem (CID 155491885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).