(3S)-N-[2-(2-ethyl-6,7-difluoro-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)ethyl]-N-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-amine

C27H42F2N4O2 — CID 176549687

IUPAC(3S)-N-[2-(2-ethyl-6,7-difluoro-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)ethyl]-N-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-amine
SMILESCCC1COC2C(F)C(F)CC3CC(CCN(Cc4ccnc(OC)c4)[C@H]4CCCNC4)CN1C32
InChIInChI=1S/C27H42F2N4O2/c1-3-21-17-35-27-25(29)23(28)13-20-11-19(16-33(21)26(20)27)7-10-32(22-5-4-8-30-14-22)15-18-6-9-31-24(12-18)34-2/h6,9,12,19-23,25-27,30H,3-5,7-8,10-11,13-17H2,1-2H3/t19?,20?,21?,22-,23?,25?,26?,27?/m0/s1
InChIKeyBHENDAXUPCUMAW-VBCQEAPBSA-N
MW492.66 g/mol
LogP3.60
Rot. Bonds8

About (3S)-N-[2-(2-ethyl-6,7-difluoro-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)ethyl]-N-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-amine

(3S)-N-[2-(2-ethyl-6,7-difluoro-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)ethyl]-N-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-amine (PubChem CID 176549687) has the molecular formula C27H42F2N4O2 and a molecular weight of 492.66 g/mol. Its IUPAC name is (3S)-N-[2-(2-ethyl-6,7-difluoro-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)ethyl]-N-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[2-(2-ethyl-6,7-difluoro-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)ethyl]-N-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-amine
PubChem CID176549687
Molecular FormulaC27H42F2N4O2
Molecular Weight492.66 g/mol
Exact Mass492.33
IUPAC Name(3S)-N-[2-(2-ethyl-6,7-difluoro-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)ethyl]-N-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-amine
SMILESCCC1COC2C(F)C(F)CC3CC(CCN(Cc4ccnc(OC)c4)[C@H]4CCCNC4)CN1C32
InChIInChI=1S/C27H42F2N4O2/c1-3-21-17-35-27-25(29)23(28)13-20-11-19(16-33(21)26(20)27)7-10-32(22-5-4-8-30-14-22)15-18-6-9-31-24(12-18)34-2/h6,9,12,19-23,25-27,30H,3-5,7-8,10-11,13-17H2,1-2H3/t19?,20?,21?,22-,23?,25?,26?,27?/m0/s1
InChIKeyBHENDAXUPCUMAW-VBCQEAPBSA-N
XLogP3.60
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[2-(2-ethyl-6,7-difluoro-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)ethyl]-N-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-amine with MolForge

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Launch Full Analysis

Related Compounds

5-[(3S)-3-[(6-bromo-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)methyl-[(2-methoxy-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridin-2-amine
CID 176549692
2-methoxy-5-[[piperidin-3-yl(propyl)amino]methyl]phenol
CID 63637767
2-methoxy-N-(piperidin-3-ylmethyl)-N-propylpyridin-4-amine
CID 106643981
11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-10-one
CID 176549688
N-[(3,5-dimethylphenyl)methyl]-N-propylpiperidin-3-amine
CID 63637242
(3R)-N-[(2-bromo-4-pyridinyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 71641627
3-bromopyridazine;3-[[(2-methoxy-4-pyridinyl)methyl-piperidin-3-ylamino]methyl]-1-methylquinolin-4-one;3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one
CID 167696702
N-[(3-propoxyphenyl)methyl]-N-propylpiperidin-3-amine
CID 63636894
7-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[1-[6-(methylamino)-3-pyridinyl]piperidin-3-yl]amino]methyl]-2-methyl-6-[methyl(piperidin-3-yl)amino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 169153261
5-[[ethyl(piperidin-3-yl)amino]methyl]-2-methoxybenzonitrile
CID 65341307
N-propyl-N-(pyridin-3-ylmethyl)piperidin-3-amine
CID 55244721
N-[(2-methylpyrazol-3-yl)methyl]-N-propylpiperidin-3-amine
CID 63637068

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2-ethyl-6,7-difluoro-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)ethyl]-N-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-amine?
The IUPAC name of (3S)-N-[2-(2-ethyl-6,7-difluoro-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)ethyl]-N-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-amine (CID 176549687) is (3S)-N-[2-(2-ethyl-6,7-difluoro-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)ethyl]-N-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-amine.
What is the SMILES notation for (3S)-N-[2-(2-ethyl-6,7-difluoro-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)ethyl]-N-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-amine?
The canonical SMILES for (3S)-N-[2-(2-ethyl-6,7-difluoro-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)ethyl]-N-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-amine is CCC1COC2C(F)C(F)CC3CC(CCN(Cc4ccnc(OC)c4)[C@H]4CCCNC4)CN1C32.
What is the InChIKey of (3S)-N-[2-(2-ethyl-6,7-difluoro-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)ethyl]-N-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-amine?
The InChIKey is BHENDAXUPCUMAW-VBCQEAPBSA-N. The full InChI is InChI=1S/C27H42F2N4O2/c1-3-21-17-35-27-25(29)23(28)13-20-11-19(16-33(21)26(20)27)7-10-32(22-5-4-8-30-14-22)15-18-6-9-31-24(12-18)34-2/h6,9,12,19-23,25-27,30H,3-5,7-8,10-11,13-17H2,1-2H3/t19?,20?,21?,22-,23?,25?,26?,27?/m0/s1.
What are the key properties of (3S)-N-[2-(2-ethyl-6,7-difluoro-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)ethyl]-N-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-amine?
(3S)-N-[2-(2-ethyl-6,7-difluoro-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)ethyl]-N-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-amine has a molecular weight of 492.66 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(2-ethyl-6,7-difluoro-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)ethyl]-N-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-amine is sourced from PubChem (CID 176549687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).