N-tert-butyl-1-hydroxy-5-[2-[(1-hydroxy-4,5,6,7-tetrahydroindazol-3-yl)amino]cyclopropyl]-4,5,6,7-tetrahydroindazol-3-amine

C21H32N6O2 — CID 146568118

IUPACN-tert-butyl-1-hydroxy-5-[2-[(1-hydroxy-4,5,6,7-tetrahydroindazol-3-yl)amino]cyclopropyl]-4,5,6,7-tetrahydroindazol-3-amine
SMILESCC(C)(C)Nc1nn(O)c2c1CC(C1CC1Nc1nn(O)c3c1CCCC3)CC2
InChIInChI=1S/C21H32N6O2/c1-21(2,3)23-20-15-10-12(8-9-18(15)27(29)25-20)14-11-16(14)22-19-13-6-4-5-7-17(13)26(28)24-19/h12,14,16,28-29H,4-11H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyQIPLTOONNYRSLU-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.25
Rot. Bonds4

About N-tert-butyl-1-hydroxy-5-[2-[(1-hydroxy-4,5,6,7-tetrahydroindazol-3-yl)amino]cyclopropyl]-4,5,6,7-tetrahydroindazol-3-amine

N-tert-butyl-1-hydroxy-5-[2-[(1-hydroxy-4,5,6,7-tetrahydroindazol-3-yl)amino]cyclopropyl]-4,5,6,7-tetrahydroindazol-3-amine (PubChem CID 146568118) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-tert-butyl-1-hydroxy-5-[2-[(1-hydroxy-4,5,6,7-tetrahydroindazol-3-yl)amino]cyclopropyl]-4,5,6,7-tetrahydroindazol-3-amine.

Molecular Properties

Compound NameN-tert-butyl-1-hydroxy-5-[2-[(1-hydroxy-4,5,6,7-tetrahydroindazol-3-yl)amino]cyclopropyl]-4,5,6,7-tetrahydroindazol-3-amine
PubChem CID146568118
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC NameN-tert-butyl-1-hydroxy-5-[2-[(1-hydroxy-4,5,6,7-tetrahydroindazol-3-yl)amino]cyclopropyl]-4,5,6,7-tetrahydroindazol-3-amine
SMILESCC(C)(C)Nc1nn(O)c2c1CC(C1CC1Nc1nn(O)c3c1CCCC3)CC2
InChIInChI=1S/C21H32N6O2/c1-21(2,3)23-20-15-10-12(8-9-18(15)27(29)25-20)14-11-16(14)22-19-13-6-4-5-7-17(13)26(28)24-19/h12,14,16,28-29H,4-11H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyQIPLTOONNYRSLU-UHFFFAOYSA-N
XLogP3.25
TPSA100.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-hydroxy-5-[2-[(1-hydroxy-4,5,6,7-tetrahydroindazol-3-yl)amino]cyclopropyl]-4,5,6,7-tetrahydroindazol-3-amine?
The IUPAC name of N-tert-butyl-1-hydroxy-5-[2-[(1-hydroxy-4,5,6,7-tetrahydroindazol-3-yl)amino]cyclopropyl]-4,5,6,7-tetrahydroindazol-3-amine (CID 146568118) is N-tert-butyl-1-hydroxy-5-[2-[(1-hydroxy-4,5,6,7-tetrahydroindazol-3-yl)amino]cyclopropyl]-4,5,6,7-tetrahydroindazol-3-amine.
What is the SMILES notation for N-tert-butyl-1-hydroxy-5-[2-[(1-hydroxy-4,5,6,7-tetrahydroindazol-3-yl)amino]cyclopropyl]-4,5,6,7-tetrahydroindazol-3-amine?
The canonical SMILES for N-tert-butyl-1-hydroxy-5-[2-[(1-hydroxy-4,5,6,7-tetrahydroindazol-3-yl)amino]cyclopropyl]-4,5,6,7-tetrahydroindazol-3-amine is CC(C)(C)Nc1nn(O)c2c1CC(C1CC1Nc1nn(O)c3c1CCCC3)CC2.
What is the InChIKey of N-tert-butyl-1-hydroxy-5-[2-[(1-hydroxy-4,5,6,7-tetrahydroindazol-3-yl)amino]cyclopropyl]-4,5,6,7-tetrahydroindazol-3-amine?
The InChIKey is QIPLTOONNYRSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-21(2,3)23-20-15-10-12(8-9-18(15)27(29)25-20)14-11-16(14)22-19-13-6-4-5-7-17(13)26(28)24-19/h12,14,16,28-29H,4-11H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of N-tert-butyl-1-hydroxy-5-[2-[(1-hydroxy-4,5,6,7-tetrahydroindazol-3-yl)amino]cyclopropyl]-4,5,6,7-tetrahydroindazol-3-amine?
N-tert-butyl-1-hydroxy-5-[2-[(1-hydroxy-4,5,6,7-tetrahydroindazol-3-yl)amino]cyclopropyl]-4,5,6,7-tetrahydroindazol-3-amine has a molecular weight of 400.53 g/mol, XLogP of 3.25, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-hydroxy-5-[2-[(1-hydroxy-4,5,6,7-tetrahydroindazol-3-yl)amino]cyclopropyl]-4,5,6,7-tetrahydroindazol-3-amine is sourced from PubChem (CID 146568118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).