N'-[1-[3-[4-[[4-[1-methyl-3-(methylamino)indazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]ethanimidamide;N-(3-oxopropyl)formamide

C36H54N10O3S — CID 171565775

IUPACN'-[1-[3-[4-[[4-[1-methyl-3-(methylamino)indazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]ethanimidamide;N-(3-oxopropyl)formamide
SMILESCNc1nn(C)c2cc(N3CCN(CC4CCN(c5cccc(S(=O)N6CCC(/N=C(\C)N)CC6)c5)CC4)CC3)ccc12.O=CCCNC=O
InChIInChI=1S/C32H47N9OS.C4H7NO2/c1-24(33)35-26-11-15-41(16-12-26)43(42)29-6-4-5-27(21-29)39-13-9-25(10-14-39)23-38-17-19-40(20-18-38)28-7-8-30-31(22-28)37(3)36-32(30)34-2;6-3-1-2-5-4-7/h4-8,21-22,25-26H,9-20,23H2,1-3H3,(H2,33,35)(H,34,36);3-4H,1-2H2,(H,5,7)
InChIKeyGSDYPLBDORUMBT-UHFFFAOYSA-N
MW706.96 g/mol
LogP2.84
Rot. Bonds12

About N'-[1-[3-[4-[[4-[1-methyl-3-(methylamino)indazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]ethanimidamide;N-(3-oxopropyl)formamide

N'-[1-[3-[4-[[4-[1-methyl-3-(methylamino)indazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]ethanimidamide;N-(3-oxopropyl)formamide (PubChem CID 171565775) has the molecular formula C36H54N10O3S and a molecular weight of 706.96 g/mol. Its IUPAC name is N'-[1-[3-[4-[[4-[1-methyl-3-(methylamino)indazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]ethanimidamide;N-(3-oxopropyl)formamide.

Molecular Properties

Compound NameN'-[1-[3-[4-[[4-[1-methyl-3-(methylamino)indazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]ethanimidamide;N-(3-oxopropyl)formamide
PubChem CID171565775
Molecular FormulaC36H54N10O3S
Molecular Weight706.96 g/mol
Exact Mass706.41
IUPAC NameN'-[1-[3-[4-[[4-[1-methyl-3-(methylamino)indazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]ethanimidamide;N-(3-oxopropyl)formamide
SMILESCNc1nn(C)c2cc(N3CCN(CC4CCN(c5cccc(S(=O)N6CCC(/N=C(\C)N)CC6)c5)CC4)CC3)ccc12.O=CCCNC=O
InChIInChI=1S/C32H47N9OS.C4H7NO2/c1-24(33)35-26-11-15-41(16-12-26)43(42)29-6-4-5-27(21-29)39-13-9-25(10-14-39)23-38-17-19-40(20-18-38)28-7-8-30-31(22-28)37(3)36-32(30)34-2;6-3-1-2-5-4-7/h4-8,21-22,25-26H,9-20,23H2,1-3H3,(H2,33,35)(H,34,36);3-4H,1-2H2,(H,5,7)
InChIKeyGSDYPLBDORUMBT-UHFFFAOYSA-N
XLogP2.84
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.96
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[3-[4-[[4-[1-methyl-3-(methylamino)indazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]ethanimidamide;N-(3-oxopropyl)formamide?
The IUPAC name of N'-[1-[3-[4-[[4-[1-methyl-3-(methylamino)indazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]ethanimidamide;N-(3-oxopropyl)formamide (CID 171565775) is N'-[1-[3-[4-[[4-[1-methyl-3-(methylamino)indazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]ethanimidamide;N-(3-oxopropyl)formamide.
What is the SMILES notation for N'-[1-[3-[4-[[4-[1-methyl-3-(methylamino)indazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]ethanimidamide;N-(3-oxopropyl)formamide?
The canonical SMILES for N'-[1-[3-[4-[[4-[1-methyl-3-(methylamino)indazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]ethanimidamide;N-(3-oxopropyl)formamide is CNc1nn(C)c2cc(N3CCN(CC4CCN(c5cccc(S(=O)N6CCC(/N=C(\C)N)CC6)c5)CC4)CC3)ccc12.O=CCCNC=O.
What is the InChIKey of N'-[1-[3-[4-[[4-[1-methyl-3-(methylamino)indazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]ethanimidamide;N-(3-oxopropyl)formamide?
The InChIKey is GSDYPLBDORUMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N9OS.C4H7NO2/c1-24(33)35-26-11-15-41(16-12-26)43(42)29-6-4-5-27(21-29)39-13-9-25(10-14-39)23-38-17-19-40(20-18-38)28-7-8-30-31(22-28)37(3)36-32(30)34-2;6-3-1-2-5-4-7/h4-8,21-22,25-26H,9-20,23H2,1-3H3,(H2,33,35)(H,34,36);3-4H,1-2H2,(H,5,7).
What are the key properties of N'-[1-[3-[4-[[4-[1-methyl-3-(methylamino)indazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]ethanimidamide;N-(3-oxopropyl)formamide?
N'-[1-[3-[4-[[4-[1-methyl-3-(methylamino)indazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]ethanimidamide;N-(3-oxopropyl)formamide has a molecular weight of 706.96 g/mol, XLogP of 2.84, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[3-[4-[[4-[1-methyl-3-(methylamino)indazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]ethanimidamide;N-(3-oxopropyl)formamide is sourced from PubChem (CID 171565775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).