(1S,4S,5R,8S,9S,12S,14R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

C24H31NO3 — CID 163077582

IUPAC(1S,4S,5R,8S,9S,12S,14R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
SMILESC[C@H]1CC[C@@H]2[C@@H](CN3CCc4ccccc4C3)C(=O)O[C@@]23[C@H]1CC[C@]1(C)O[C@@H]31
InChIInChI=1S/C24H31NO3/c1-15-7-8-20-18(14-25-12-10-16-5-3-4-6-17(16)13-25)21(26)27-24(20)19(15)9-11-23(2)22(24)28-23/h3-6,15,18-20,22H,7-14H2,1-2H3/t15-,18+,19-,20+,22+,23-,24-/m0/s1
InChIKeyLDYXBXJFQRMXDU-AMAPFLKJSA-N
MW381.52 g/mol
LogP3.57
Rot. Bonds2

About (1S,4S,5R,8S,9S,12S,14R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

(1S,4S,5R,8S,9S,12S,14R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one (PubChem CID 163077582) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is (1S,4S,5R,8S,9S,12S,14R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one.

Molecular Properties

Compound Name(1S,4S,5R,8S,9S,12S,14R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
PubChem CID163077582
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name(1S,4S,5R,8S,9S,12S,14R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
SMILESC[C@H]1CC[C@@H]2[C@@H](CN3CCc4ccccc4C3)C(=O)O[C@@]23[C@H]1CC[C@]1(C)O[C@@H]31
InChIInChI=1S/C24H31NO3/c1-15-7-8-20-18(14-25-12-10-16-5-3-4-6-17(16)13-25)21(26)27-24(20)19(15)9-11-23(2)22(24)28-23/h3-6,15,18-20,22H,7-14H2,1-2H3/t15-,18+,19-,20+,22+,23-,24-/m0/s1
InChIKeyLDYXBXJFQRMXDU-AMAPFLKJSA-N
XLogP3.57
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,8S,9S,12S,14R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one with MolForge

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Related Compounds

(1S,4R,5R,8S,9S,12S,14R)-8,12-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 163077829
(1R,4S,5S,8R,9S,12R,14R)-4-[(4-benzhydrylpiperazin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 95371398
(1S,4S,5R,8S,9S,12S,14R)-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 163071839
(1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 124894540
[(1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl]methyl-dimethyl-pentylazanium
CID 41020354
(1R,3S,4R,5R,8R,10R,14S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 7078442
2,2-dimethyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)cyclohexan-1-one
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2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methylcyclohexan-1-one
CID 55094446
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexan-1-amine
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(1S,5R,8S,9R,12S,13R)-9-(benzimidazol-1-ylmethyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10739632
2-[(2-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
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CID 79853349

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,9S,12S,14R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
The IUPAC name of (1S,4S,5R,8S,9S,12S,14R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one (CID 163077582) is (1S,4S,5R,8S,9S,12S,14R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one.
What is the SMILES notation for (1S,4S,5R,8S,9S,12S,14R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
The canonical SMILES for (1S,4S,5R,8S,9S,12S,14R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one is C[C@H]1CC[C@@H]2[C@@H](CN3CCc4ccccc4C3)C(=O)O[C@@]23[C@H]1CC[C@]1(C)O[C@@H]31.
What is the InChIKey of (1S,4S,5R,8S,9S,12S,14R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
The InChIKey is LDYXBXJFQRMXDU-AMAPFLKJSA-N. The full InChI is InChI=1S/C24H31NO3/c1-15-7-8-20-18(14-25-12-10-16-5-3-4-6-17(16)13-25)21(26)27-24(20)19(15)9-11-23(2)22(24)28-23/h3-6,15,18-20,22H,7-14H2,1-2H3/t15-,18+,19-,20+,22+,23-,24-/m0/s1.
What are the key properties of (1S,4S,5R,8S,9S,12S,14R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
(1S,4S,5R,8S,9S,12S,14R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one has a molecular weight of 381.52 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,9S,12S,14R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one is sourced from PubChem (CID 163077582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).