(1S,6S,14R)-N-(cyclobutylmethyl)-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine

C22H27NO3 — CID 134526188

IUPAC(1S,6S,14R)-N-(cyclobutylmethyl)-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine
SMILESCOC1=CC=C2[C@@H](NCC3CCC3)Cc3ccc(OC)c4c3[C@]2(C)[C@@H]1O4
InChIInChI=1S/C22H27NO3/c1-22-15-8-10-18(25-3)21(22)26-20-17(24-2)9-7-14(19(20)22)11-16(15)23-12-13-5-4-6-13/h7-10,13,16,21,23H,4-6,11-12H2,1-3H3/t16-,21+,22+/m0/s1
InChIKeyMJQCYVQPJJZQAY-KNXBSLHKSA-N
MW353.46 g/mol
LogP3.50
Rot. Bonds5

About (1S,6S,14R)-N-(cyclobutylmethyl)-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine

(1S,6S,14R)-N-(cyclobutylmethyl)-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine (PubChem CID 134526188) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (1S,6S,14R)-N-(cyclobutylmethyl)-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine.

Molecular Properties

Compound Name(1S,6S,14R)-N-(cyclobutylmethyl)-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine
PubChem CID134526188
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(1S,6S,14R)-N-(cyclobutylmethyl)-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine
SMILESCOC1=CC=C2[C@@H](NCC3CCC3)Cc3ccc(OC)c4c3[C@]2(C)[C@@H]1O4
InChIInChI=1S/C22H27NO3/c1-22-15-8-10-18(25-3)21(22)26-20-17(24-2)9-7-14(19(20)22)11-16(15)23-12-13-5-4-6-13/h7-10,13,16,21,23H,4-6,11-12H2,1-3H3/t16-,21+,22+/m0/s1
InChIKeyMJQCYVQPJJZQAY-KNXBSLHKSA-N
XLogP3.50
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,6S,14R)-N-(cyclobutylmethyl)-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine with MolForge

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Related Compounds

(6S,14R)-N-(cyclobutylmethyl)-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine
CID 134526196
(1R,6R,14S)-N-(cyclopropylmethyl)-N-ethyl-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine
CID 118899854
(1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene
CID 130206816
(2R,5S,6S)-6-(cyclopropylmethylamino)-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-ol
CID 134526072
(4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 131706816
3-(2-chloroethyl)-7,9-dimethoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 3985043
(4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 126538588
5,9-dimethoxy-16-methyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,15.08,19]nonadeca-2,4,8,10,12(19)-pentaene
CID 123548718
(4R,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,7aR,12bS)-7,9-dimethoxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;hydrochloride
CID 169431763
(3S,4R,7aR,12bS)-3-(cyclobutylmethyl)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol bromide
CID 56958293
(4R,4aR,5R,7aR,12bS)-3-(cyclobutylmethyl)-5-ethyl-9-methoxy-6,6-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 56628092
(4R,7aR,12bS)-9-butoxy-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 118087517

Frequently Asked Questions

What is the IUPAC name of (1S,6S,14R)-N-(cyclobutylmethyl)-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine?
The IUPAC name of (1S,6S,14R)-N-(cyclobutylmethyl)-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine (CID 134526188) is (1S,6S,14R)-N-(cyclobutylmethyl)-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine.
What is the SMILES notation for (1S,6S,14R)-N-(cyclobutylmethyl)-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine?
The canonical SMILES for (1S,6S,14R)-N-(cyclobutylmethyl)-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine is COC1=CC=C2[C@@H](NCC3CCC3)Cc3ccc(OC)c4c3[C@]2(C)[C@@H]1O4.
What is the InChIKey of (1S,6S,14R)-N-(cyclobutylmethyl)-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine?
The InChIKey is MJQCYVQPJJZQAY-KNXBSLHKSA-N. The full InChI is InChI=1S/C22H27NO3/c1-22-15-8-10-18(25-3)21(22)26-20-17(24-2)9-7-14(19(20)22)11-16(15)23-12-13-5-4-6-13/h7-10,13,16,21,23H,4-6,11-12H2,1-3H3/t16-,21+,22+/m0/s1.
What are the key properties of (1S,6S,14R)-N-(cyclobutylmethyl)-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine?
(1S,6S,14R)-N-(cyclobutylmethyl)-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine has a molecular weight of 353.46 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,14R)-N-(cyclobutylmethyl)-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine is sourced from PubChem (CID 134526188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).