[(3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

C20H30ClN5O — CID 72872412

IUPAC[(3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCN1CCN(C[C@@H]2CN(Cc3nn(C)c4cccc(Cl)c34)C[C@@H]2CO)CC1
InChIInChI=1S/C20H30ClN5O/c1-23-6-8-25(9-7-23)10-15-11-26(12-16(15)14-27)13-18-20-17(21)4-3-5-19(20)24(2)22-18/h3-5,15-16,27H,6-14H2,1-2H3/t15-,16-/m1/s1
InChIKeySWLSSDSYVKIWND-HZPDHXFCSA-N
MW391.95 g/mol
LogP1.51
Rot. Bonds5

About [(3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

[(3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 72872412) has the molecular formula C20H30ClN5O and a molecular weight of 391.95 g/mol. Its IUPAC name is [(3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
PubChem CID72872412
Molecular FormulaC20H30ClN5O
Molecular Weight391.95 g/mol
Exact Mass391.21
IUPAC Name[(3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCN1CCN(C[C@@H]2CN(Cc3nn(C)c4cccc(Cl)c34)C[C@@H]2CO)CC1
InChIInChI=1S/C20H30ClN5O/c1-23-6-8-25(9-7-23)10-15-11-26(12-16(15)14-27)13-18-20-17(21)4-3-5-19(20)24(2)22-18/h3-5,15-16,27H,6-14H2,1-2H3/t15-,16-/m1/s1
InChIKeySWLSSDSYVKIWND-HZPDHXFCSA-N
XLogP1.51
TPSA47.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.95
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol
CID 77090552
(3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134705191
4-chloro-1-methyl-3-[[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]indazole
CID 70783312
4-[(4-chloro-1-methylindazol-3-yl)methyl]piperazine-1-sulfonamide
CID 77078858
(3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
CID 72920842
[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 70716708
4-chloro-3-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]-1-methylindazole
CID 77085597
(4S,9aR)-8-[(4-chloro-1-methylindazol-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 154821468
(3R,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163314460
[(3aR,7aR)-2-[(4-chloro-1-methylindazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137342820
N-(4-chloro-1-methylindazol-3-yl)-3-(4-methylpiperazin-1-yl)propanamide
CID 162635235
(4S)-8-[(4-chloro-1-methylindazol-3-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97210187

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol (CID 72872412) is [(3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol is CN1CCN(C[C@@H]2CN(Cc3nn(C)c4cccc(Cl)c34)C[C@@H]2CO)CC1.
What is the InChIKey of [(3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is SWLSSDSYVKIWND-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H30ClN5O/c1-23-6-8-25(9-7-23)10-15-11-26(12-16(15)14-27)13-18-20-17(21)4-3-5-19(20)24(2)22-18/h3-5,15-16,27H,6-14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of [(3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
[(3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 391.95 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 72872412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).