N-[6-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-2,5,5-trimethylhexan-2-yl]-1-(4-tert-butyl-2-pyridinyl)pyrrolidin-3-amine

C35H57N5O2 — CID 146179558

IUPACN-[6-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-2,5,5-trimethylhexan-2-yl]-1-(4-tert-butyl-2-pyridinyl)pyrrolidin-3-amine
SMILESCC(C)(CCC(C)(C)NC1CCN(c2cc(C(C)(C)C)ccn2)C1)COc1ccc(OC2CC(NC(C)(C)C)C2)nc1
InChIInChI=1S/C35H57N5O2/c1-32(2,3)25-13-17-36-30(19-25)40-18-14-26(23-40)39-35(9,10)16-15-34(7,8)24-41-28-11-12-31(37-22-28)42-29-20-27(21-29)38-33(4,5)6/h11-13,17,19,22,26-27,29,38-39H,14-16,18,20-21,23-24H2,1-10H3
InChIKeyYVLVWQHMNLQUCQ-UHFFFAOYSA-N
MW579.87 g/mol
LogP6.90
Rot. Bonds12

About N-[6-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-2,5,5-trimethylhexan-2-yl]-1-(4-tert-butyl-2-pyridinyl)pyrrolidin-3-amine

N-[6-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-2,5,5-trimethylhexan-2-yl]-1-(4-tert-butyl-2-pyridinyl)pyrrolidin-3-amine (PubChem CID 146179558) has the molecular formula C35H57N5O2 and a molecular weight of 579.87 g/mol. Its IUPAC name is N-[6-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-2,5,5-trimethylhexan-2-yl]-1-(4-tert-butyl-2-pyridinyl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[6-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-2,5,5-trimethylhexan-2-yl]-1-(4-tert-butyl-2-pyridinyl)pyrrolidin-3-amine
PubChem CID146179558
Molecular FormulaC35H57N5O2
Molecular Weight579.87 g/mol
Exact Mass579.45
IUPAC NameN-[6-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-2,5,5-trimethylhexan-2-yl]-1-(4-tert-butyl-2-pyridinyl)pyrrolidin-3-amine
SMILESCC(C)(CCC(C)(C)NC1CCN(c2cc(C(C)(C)C)ccn2)C1)COc1ccc(OC2CC(NC(C)(C)C)C2)nc1
InChIInChI=1S/C35H57N5O2/c1-32(2,3)25-13-17-36-30(19-25)40-18-14-26(23-40)39-35(9,10)16-15-34(7,8)24-41-28-11-12-31(37-22-28)42-29-20-27(21-29)38-33(4,5)6/h11-13,17,19,22,26-27,29,38-39H,14-16,18,20-21,23-24H2,1-10H3
InChIKeyYVLVWQHMNLQUCQ-UHFFFAOYSA-N
XLogP6.90
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.87
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[6-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-2,5,5-trimethylhexan-2-yl]-1-(4-tert-butyl-2-pyridinyl)pyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-2,5,5-trimethylhexan-2-yl]-1-(4-tert-butyl-2-pyridinyl)pyrrolidin-3-amine?
The IUPAC name of N-[6-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-2,5,5-trimethylhexan-2-yl]-1-(4-tert-butyl-2-pyridinyl)pyrrolidin-3-amine (CID 146179558) is N-[6-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-2,5,5-trimethylhexan-2-yl]-1-(4-tert-butyl-2-pyridinyl)pyrrolidin-3-amine.
What is the SMILES notation for N-[6-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-2,5,5-trimethylhexan-2-yl]-1-(4-tert-butyl-2-pyridinyl)pyrrolidin-3-amine?
The canonical SMILES for N-[6-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-2,5,5-trimethylhexan-2-yl]-1-(4-tert-butyl-2-pyridinyl)pyrrolidin-3-amine is CC(C)(CCC(C)(C)NC1CCN(c2cc(C(C)(C)C)ccn2)C1)COc1ccc(OC2CC(NC(C)(C)C)C2)nc1.
What is the InChIKey of N-[6-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-2,5,5-trimethylhexan-2-yl]-1-(4-tert-butyl-2-pyridinyl)pyrrolidin-3-amine?
The InChIKey is YVLVWQHMNLQUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57N5O2/c1-32(2,3)25-13-17-36-30(19-25)40-18-14-26(23-40)39-35(9,10)16-15-34(7,8)24-41-28-11-12-31(37-22-28)42-29-20-27(21-29)38-33(4,5)6/h11-13,17,19,22,26-27,29,38-39H,14-16,18,20-21,23-24H2,1-10H3.
What are the key properties of N-[6-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-2,5,5-trimethylhexan-2-yl]-1-(4-tert-butyl-2-pyridinyl)pyrrolidin-3-amine?
N-[6-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-2,5,5-trimethylhexan-2-yl]-1-(4-tert-butyl-2-pyridinyl)pyrrolidin-3-amine has a molecular weight of 579.87 g/mol, XLogP of 6.90, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-2,5,5-trimethylhexan-2-yl]-1-(4-tert-butyl-2-pyridinyl)pyrrolidin-3-amine is sourced from PubChem (CID 146179558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).