(1'R,5'S,6'R)-11'-butoxy-N-(cyclopropylmethyl)-N-ethyl-5'-[2-(2H-tetrazol-5-yl)ethoxy]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-amine

C29H41N5O5 — CID 70962574

IUPAC(1'R,5'S,6'R)-11'-butoxy-N-(cyclopropylmethyl)-N-ethyl-5'-[2-(2H-tetrazol-5-yl)ethoxy]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-amine
SMILESCCCCOc1ccc2c3c1O[C@@H]1C3[C@@](OCCc3nn[nH]n3)(CCC13OCCO3)[C@H](N(CC)CC1CC1)C2
InChIInChI=1S/C29H41N5O5/c1-3-5-13-35-21-9-8-20-17-22(34(4-2)18-19-6-7-19)28(36-14-10-23-30-32-33-31-23)11-12-29(37-15-16-38-29)27-25(28)24(20)26(21)39-27/h8-9,19,22,25,27H,3-7,10-18H2,1-2H3,(H,30,31,32,33)/t22-,25?,27-,28-/m1/s1
InChIKeyDUTZAMOJZXUIAP-LMRNCNAYSA-N
MW539.68 g/mol
LogP3.41
Rot. Bonds12

About (1'R,5'S,6'R)-11'-butoxy-N-(cyclopropylmethyl)-N-ethyl-5'-[2-(2H-tetrazol-5-yl)ethoxy]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-amine

(1'R,5'S,6'R)-11'-butoxy-N-(cyclopropylmethyl)-N-ethyl-5'-[2-(2H-tetrazol-5-yl)ethoxy]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-amine (PubChem CID 70962574) has the molecular formula C29H41N5O5 and a molecular weight of 539.68 g/mol. Its IUPAC name is (1'R,5'S,6'R)-11'-butoxy-N-(cyclopropylmethyl)-N-ethyl-5'-[2-(2H-tetrazol-5-yl)ethoxy]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-amine.

Molecular Properties

Compound Name(1'R,5'S,6'R)-11'-butoxy-N-(cyclopropylmethyl)-N-ethyl-5'-[2-(2H-tetrazol-5-yl)ethoxy]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-amine
PubChem CID70962574
Molecular FormulaC29H41N5O5
Molecular Weight539.68 g/mol
Exact Mass539.31
IUPAC Name(1'R,5'S,6'R)-11'-butoxy-N-(cyclopropylmethyl)-N-ethyl-5'-[2-(2H-tetrazol-5-yl)ethoxy]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-amine
SMILESCCCCOc1ccc2c3c1O[C@@H]1C3[C@@](OCCc3nn[nH]n3)(CCC13OCCO3)[C@H](N(CC)CC1CC1)C2
InChIInChI=1S/C29H41N5O5/c1-3-5-13-35-21-9-8-20-17-22(34(4-2)18-19-6-7-19)28(36-14-10-23-30-32-33-31-23)11-12-29(37-15-16-38-29)27-25(28)24(20)26(21)39-27/h8-9,19,22,25,27H,3-7,10-18H2,1-2H3,(H,30,31,32,33)/t22-,25?,27-,28-/m1/s1
InChIKeyDUTZAMOJZXUIAP-LMRNCNAYSA-N
XLogP3.41
TPSA103.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1'R,5'S,6'R)-11'-butoxy-N-(cyclopropylmethyl)-N-ethyl-5'-[2-(2H-tetrazol-5-yl)ethoxy]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,5'S,6'R)-11'-butoxy-N-(cyclopropylmethyl)-N-ethyl-5'-[2-(2H-tetrazol-5-yl)ethoxy]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-amine?
The IUPAC name of (1'R,5'S,6'R)-11'-butoxy-N-(cyclopropylmethyl)-N-ethyl-5'-[2-(2H-tetrazol-5-yl)ethoxy]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-amine (CID 70962574) is (1'R,5'S,6'R)-11'-butoxy-N-(cyclopropylmethyl)-N-ethyl-5'-[2-(2H-tetrazol-5-yl)ethoxy]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-amine.
What is the SMILES notation for (1'R,5'S,6'R)-11'-butoxy-N-(cyclopropylmethyl)-N-ethyl-5'-[2-(2H-tetrazol-5-yl)ethoxy]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-amine?
The canonical SMILES for (1'R,5'S,6'R)-11'-butoxy-N-(cyclopropylmethyl)-N-ethyl-5'-[2-(2H-tetrazol-5-yl)ethoxy]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-amine is CCCCOc1ccc2c3c1O[C@@H]1C3[C@@](OCCc3nn[nH]n3)(CCC13OCCO3)[C@H](N(CC)CC1CC1)C2.
What is the InChIKey of (1'R,5'S,6'R)-11'-butoxy-N-(cyclopropylmethyl)-N-ethyl-5'-[2-(2H-tetrazol-5-yl)ethoxy]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-amine?
The InChIKey is DUTZAMOJZXUIAP-LMRNCNAYSA-N. The full InChI is InChI=1S/C29H41N5O5/c1-3-5-13-35-21-9-8-20-17-22(34(4-2)18-19-6-7-19)28(36-14-10-23-30-32-33-31-23)11-12-29(37-15-16-38-29)27-25(28)24(20)26(21)39-27/h8-9,19,22,25,27H,3-7,10-18H2,1-2H3,(H,30,31,32,33)/t22-,25?,27-,28-/m1/s1.
What are the key properties of (1'R,5'S,6'R)-11'-butoxy-N-(cyclopropylmethyl)-N-ethyl-5'-[2-(2H-tetrazol-5-yl)ethoxy]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-amine?
(1'R,5'S,6'R)-11'-butoxy-N-(cyclopropylmethyl)-N-ethyl-5'-[2-(2H-tetrazol-5-yl)ethoxy]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-amine has a molecular weight of 539.68 g/mol, XLogP of 3.41, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S,6'R)-11'-butoxy-N-(cyclopropylmethyl)-N-ethyl-5'-[2-(2H-tetrazol-5-yl)ethoxy]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-amine is sourced from PubChem (CID 70962574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).