(2R)-2,3,3-trimethyl-6-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-(2-methylpropyl)heptanamide

C22H43N5O — CID 155129909

IUPAC(2R)-2,3,3-trimethyl-6-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-(2-methylpropyl)heptanamide
SMILESCNCCN(C)Cc1cn[nH]c1C(C)CCC(C)(C)[C@@H](C)C(=O)NCC(C)C
InChIInChI=1S/C22H43N5O/c1-16(2)13-24-21(28)18(4)22(5,6)10-9-17(3)20-19(14-25-26-20)15-27(8)12-11-23-7/h14,16-18,23H,9-13,15H2,1-8H3,(H,24,28)(H,25,26)/t17?,18-/m0/s1
InChIKeyCQFHONFBDPORAI-ZVAWYAOSSA-N
MW393.62 g/mol
LogP3.38
Rot. Bonds13

About (2R)-2,3,3-trimethyl-6-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-(2-methylpropyl)heptanamide

(2R)-2,3,3-trimethyl-6-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-(2-methylpropyl)heptanamide (PubChem CID 155129909) has the molecular formula C22H43N5O and a molecular weight of 393.62 g/mol. Its IUPAC name is (2R)-2,3,3-trimethyl-6-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-(2-methylpropyl)heptanamide.

Molecular Properties

Compound Name(2R)-2,3,3-trimethyl-6-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-(2-methylpropyl)heptanamide
PubChem CID155129909
Molecular FormulaC22H43N5O
Molecular Weight393.62 g/mol
Exact Mass393.35
IUPAC Name(2R)-2,3,3-trimethyl-6-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-(2-methylpropyl)heptanamide
SMILESCNCCN(C)Cc1cn[nH]c1C(C)CCC(C)(C)[C@@H](C)C(=O)NCC(C)C
InChIInChI=1S/C22H43N5O/c1-16(2)13-24-21(28)18(4)22(5,6)10-9-17(3)20-19(14-25-26-20)15-27(8)12-11-23-7/h14,16-18,23H,9-13,15H2,1-8H3,(H,24,28)(H,25,26)/t17?,18-/m0/s1
InChIKeyCQFHONFBDPORAI-ZVAWYAOSSA-N
XLogP3.38
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.62
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2,3,3-trimethyl-6-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-(2-methylpropyl)heptanamide?
The IUPAC name of (2R)-2,3,3-trimethyl-6-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-(2-methylpropyl)heptanamide (CID 155129909) is (2R)-2,3,3-trimethyl-6-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-(2-methylpropyl)heptanamide.
What is the SMILES notation for (2R)-2,3,3-trimethyl-6-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-(2-methylpropyl)heptanamide?
The canonical SMILES for (2R)-2,3,3-trimethyl-6-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-(2-methylpropyl)heptanamide is CNCCN(C)Cc1cn[nH]c1C(C)CCC(C)(C)[C@@H](C)C(=O)NCC(C)C.
What is the InChIKey of (2R)-2,3,3-trimethyl-6-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-(2-methylpropyl)heptanamide?
The InChIKey is CQFHONFBDPORAI-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H43N5O/c1-16(2)13-24-21(28)18(4)22(5,6)10-9-17(3)20-19(14-25-26-20)15-27(8)12-11-23-7/h14,16-18,23H,9-13,15H2,1-8H3,(H,24,28)(H,25,26)/t17?,18-/m0/s1.
What are the key properties of (2R)-2,3,3-trimethyl-6-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-(2-methylpropyl)heptanamide?
(2R)-2,3,3-trimethyl-6-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-(2-methylpropyl)heptanamide has a molecular weight of 393.62 g/mol, XLogP of 3.38, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,3,3-trimethyl-6-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-(2-methylpropyl)heptanamide is sourced from PubChem (CID 155129909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).