(1'S,4'S,10'R)-3'-(cyclopropylmethyl)-13'-methoxyspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene]

C24H29NO3 — CID 126581625

IUPAC(1'S,4'S,10'R)-3'-(cyclopropylmethyl)-13'-methoxyspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene]
SMILESCOc1ccc2c(c1)[C@@]13CC4(CC=C1[C@@H]1N(CC5CC5)C[C@]1(C2)C3)OCCO4
InChIInChI=1S/C24H29NO3/c1-26-18-5-4-17-11-22-13-23(20(17)10-18)14-24(27-8-9-28-24)7-6-19(23)21(22)25(15-22)12-16-2-3-16/h4-6,10,16,21H,2-3,7-9,11-15H2,1H3/t21-,22-,23-/m0/s1
InChIKeyXGBAFTVYVAUKFS-VABKMULXSA-N
MW379.50 g/mol
LogP3.44
Rot. Bonds3

About (1'S,4'S,10'R)-3'-(cyclopropylmethyl)-13'-methoxyspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene]

(1'S,4'S,10'R)-3'-(cyclopropylmethyl)-13'-methoxyspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene] (PubChem CID 126581625) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is (1'S,4'S,10'R)-3'-(cyclopropylmethyl)-13'-methoxyspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene].

Molecular Properties

Compound Name(1'S,4'S,10'R)-3'-(cyclopropylmethyl)-13'-methoxyspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene]
PubChem CID126581625
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name(1'S,4'S,10'R)-3'-(cyclopropylmethyl)-13'-methoxyspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene]
SMILESCOc1ccc2c(c1)[C@@]13CC4(CC=C1[C@@H]1N(CC5CC5)C[C@]1(C2)C3)OCCO4
InChIInChI=1S/C24H29NO3/c1-26-18-5-4-17-11-22-13-23(20(17)10-18)14-24(27-8-9-28-24)7-6-19(23)21(22)25(15-22)12-16-2-3-16/h4-6,10,16,21H,2-3,7-9,11-15H2,1H3/t21-,22-,23-/m0/s1
InChIKeyXGBAFTVYVAUKFS-VABKMULXSA-N
XLogP3.44
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1'S,4'S,10'R)-3'-(cyclopropylmethyl)-13'-methoxyspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,4'S,10'R)-3'-(cyclopropylmethyl)-13'-methoxyspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene]?
The IUPAC name of (1'S,4'S,10'R)-3'-(cyclopropylmethyl)-13'-methoxyspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene] (CID 126581625) is (1'S,4'S,10'R)-3'-(cyclopropylmethyl)-13'-methoxyspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene].
What is the SMILES notation for (1'S,4'S,10'R)-3'-(cyclopropylmethyl)-13'-methoxyspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene]?
The canonical SMILES for (1'S,4'S,10'R)-3'-(cyclopropylmethyl)-13'-methoxyspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene] is COc1ccc2c(c1)[C@@]13CC4(CC=C1[C@@H]1N(CC5CC5)C[C@]1(C2)C3)OCCO4.
What is the InChIKey of (1'S,4'S,10'R)-3'-(cyclopropylmethyl)-13'-methoxyspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene]?
The InChIKey is XGBAFTVYVAUKFS-VABKMULXSA-N. The full InChI is InChI=1S/C24H29NO3/c1-26-18-5-4-17-11-22-13-23(20(17)10-18)14-24(27-8-9-28-24)7-6-19(23)21(22)25(15-22)12-16-2-3-16/h4-6,10,16,21H,2-3,7-9,11-15H2,1H3/t21-,22-,23-/m0/s1.
What are the key properties of (1'S,4'S,10'R)-3'-(cyclopropylmethyl)-13'-methoxyspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene]?
(1'S,4'S,10'R)-3'-(cyclopropylmethyl)-13'-methoxyspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene] has a molecular weight of 379.50 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4'S,10'R)-3'-(cyclopropylmethyl)-13'-methoxyspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene] is sourced from PubChem (CID 126581625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).