(1S,5S)-7-[(5-methylfuran-2-yl)methyl]-9-(pyridin-4-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane

C19H25N3O2 — CID 137337048

IUPAC(1S,5S)-7-[(5-methylfuran-2-yl)methyl]-9-(pyridin-4-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCc1ccc(CN2C[C@@H]3COC[C@H](C2)N(Cc2ccncc2)C3)o1
InChIInChI=1S/C19H25N3O2/c1-15-2-3-19(24-15)12-21-8-17-10-22(18(11-21)14-23-13-17)9-16-4-6-20-7-5-16/h2-7,17-18H,8-14H2,1H3/t17-,18-/m0/s1
InChIKeyFKMQSVDGMGPGIP-ROUUACIJSA-N
MW327.43 g/mol
LogP2.32
Rot. Bonds4

About (1S,5S)-7-[(5-methylfuran-2-yl)methyl]-9-(pyridin-4-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane

(1S,5S)-7-[(5-methylfuran-2-yl)methyl]-9-(pyridin-4-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane (PubChem CID 137337048) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (1S,5S)-7-[(5-methylfuran-2-yl)methyl]-9-(pyridin-4-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Name(1S,5S)-7-[(5-methylfuran-2-yl)methyl]-9-(pyridin-4-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane
PubChem CID137337048
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(1S,5S)-7-[(5-methylfuran-2-yl)methyl]-9-(pyridin-4-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCc1ccc(CN2C[C@@H]3COC[C@H](C2)N(Cc2ccncc2)C3)o1
InChIInChI=1S/C19H25N3O2/c1-15-2-3-19(24-15)12-21-8-17-10-22(18(11-21)14-23-13-17)9-16-4-6-20-7-5-16/h2-7,17-18H,8-14H2,1H3/t17-,18-/m0/s1
InChIKeyFKMQSVDGMGPGIP-ROUUACIJSA-N
XLogP2.32
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,5S)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133138317
(1S,5R)-3-[(5-methylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72891861
(1S,5R)-9-methyl-7-[(5-methylfuran-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135118257
(2S)-2-methyl-1,4-bis[(5-methylfuran-2-yl)methyl]piperazine
CID 3246663
(1R,5S)-6-[(4-imidazol-1-ylphenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133119322
(5S)-7-[(5-methylfuran-2-yl)methyl]-5-(pyridin-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
CID 124818211
(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133125844
(1S,5R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70750347
(7S)-1-methyl-5-[(5-methylfuran-2-yl)methyl]-7-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97383391
2-[(1S,5S)-9-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 165419406
5-[(5-methylfuran-2-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131653263
3-[4-[[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]prop-2-yn-1-ol
CID 70758205

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-7-[(5-methylfuran-2-yl)methyl]-9-(pyridin-4-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The IUPAC name of (1S,5S)-7-[(5-methylfuran-2-yl)methyl]-9-(pyridin-4-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane (CID 137337048) is (1S,5S)-7-[(5-methylfuran-2-yl)methyl]-9-(pyridin-4-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane.
What is the SMILES notation for (1S,5S)-7-[(5-methylfuran-2-yl)methyl]-9-(pyridin-4-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for (1S,5S)-7-[(5-methylfuran-2-yl)methyl]-9-(pyridin-4-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane is Cc1ccc(CN2C[C@@H]3COC[C@H](C2)N(Cc2ccncc2)C3)o1.
What is the InChIKey of (1S,5S)-7-[(5-methylfuran-2-yl)methyl]-9-(pyridin-4-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The InChIKey is FKMQSVDGMGPGIP-ROUUACIJSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-15-2-3-19(24-15)12-21-8-17-10-22(18(11-21)14-23-13-17)9-16-4-6-20-7-5-16/h2-7,17-18H,8-14H2,1H3/t17-,18-/m0/s1.
What are the key properties of (1S,5S)-7-[(5-methylfuran-2-yl)methyl]-9-(pyridin-4-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane?
(1S,5S)-7-[(5-methylfuran-2-yl)methyl]-9-(pyridin-4-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane has a molecular weight of 327.43 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-7-[(5-methylfuran-2-yl)methyl]-9-(pyridin-4-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane is sourced from PubChem (CID 137337048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).