(1R,17R,18R,19S,20R)-14-(4-aminobutyl)-18-(naphthalen-1-ylmethoxy)-8,21-dioxa-3,4,5,14-tetrazatricyclo[15.3.1.13,6]docosa-4,6(22)-diene-19,20-diol

C31H45N5O5 — CID 155526663

IUPAC(1R,17R,18R,19S,20R)-14-(4-aminobutyl)-18-(naphthalen-1-ylmethoxy)-8,21-dioxa-3,4,5,14-tetrazatricyclo[15.3.1.13,6]docosa-4,6(22)-diene-19,20-diol
SMILESNCCCCN1CCCCCOCc2cn(nn2)C[C@H]2O[C@H](CC1)[C@H](OCc1cccc3ccccc13)[C@@H](O)[C@H]2O
InChIInChI=1S/C31H45N5O5/c32-14-4-6-16-35-15-5-1-7-18-39-22-25-19-36(34-33-25)20-28-29(37)30(38)31(27(41-28)13-17-35)40-21-24-11-8-10-23-9-2-3-12-26(23)24/h2-3,8-12,19,27-31,37-38H,1,4-7,13-18,20-22,32H2/t27-,28-,29+,30+,31+/m1/s1
InChIKeyYFWGJHUYEFTBBE-YOGXEWEVSA-N
MW567.73 g/mol
LogP2.64
Rot. Bonds7

About (1R,17R,18R,19S,20R)-14-(4-aminobutyl)-18-(naphthalen-1-ylmethoxy)-8,21-dioxa-3,4,5,14-tetrazatricyclo[15.3.1.13,6]docosa-4,6(22)-diene-19,20-diol

(1R,17R,18R,19S,20R)-14-(4-aminobutyl)-18-(naphthalen-1-ylmethoxy)-8,21-dioxa-3,4,5,14-tetrazatricyclo[15.3.1.13,6]docosa-4,6(22)-diene-19,20-diol (PubChem CID 155526663) has the molecular formula C31H45N5O5 and a molecular weight of 567.73 g/mol. Its IUPAC name is (1R,17R,18R,19S,20R)-14-(4-aminobutyl)-18-(naphthalen-1-ylmethoxy)-8,21-dioxa-3,4,5,14-tetrazatricyclo[15.3.1.13,6]docosa-4,6(22)-diene-19,20-diol.

Molecular Properties

Compound Name(1R,17R,18R,19S,20R)-14-(4-aminobutyl)-18-(naphthalen-1-ylmethoxy)-8,21-dioxa-3,4,5,14-tetrazatricyclo[15.3.1.13,6]docosa-4,6(22)-diene-19,20-diol
PubChem CID155526663
Molecular FormulaC31H45N5O5
Molecular Weight567.73 g/mol
Exact Mass567.34
IUPAC Name(1R,17R,18R,19S,20R)-14-(4-aminobutyl)-18-(naphthalen-1-ylmethoxy)-8,21-dioxa-3,4,5,14-tetrazatricyclo[15.3.1.13,6]docosa-4,6(22)-diene-19,20-diol
SMILESNCCCCN1CCCCCOCc2cn(nn2)C[C@H]2O[C@H](CC1)[C@H](OCc1cccc3ccccc13)[C@@H](O)[C@H]2O
InChIInChI=1S/C31H45N5O5/c32-14-4-6-16-35-15-5-1-7-18-39-22-25-19-36(34-33-25)20-28-29(37)30(38)31(27(41-28)13-17-35)40-21-24-11-8-10-23-9-2-3-12-26(23)24/h2-3,8-12,19,27-31,37-38H,1,4-7,13-18,20-22,32H2/t27-,28-,29+,30+,31+/m1/s1
InChIKeyYFWGJHUYEFTBBE-YOGXEWEVSA-N
XLogP2.64
TPSA128.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.73
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,17R,18R,19S,20R)-14-(4-aminobutyl)-18-(naphthalen-1-ylmethoxy)-8,21-dioxa-3,4,5,14-tetrazatricyclo[15.3.1.13,6]docosa-4,6(22)-diene-19,20-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,17R,18R,19S,20R)-14-(4-aminobutyl)-18-(naphthalen-1-ylmethoxy)-8,21-dioxa-3,4,5,14-tetrazatricyclo[15.3.1.13,6]docosa-4,6(22)-diene-19,20-diol?
The IUPAC name of (1R,17R,18R,19S,20R)-14-(4-aminobutyl)-18-(naphthalen-1-ylmethoxy)-8,21-dioxa-3,4,5,14-tetrazatricyclo[15.3.1.13,6]docosa-4,6(22)-diene-19,20-diol (CID 155526663) is (1R,17R,18R,19S,20R)-14-(4-aminobutyl)-18-(naphthalen-1-ylmethoxy)-8,21-dioxa-3,4,5,14-tetrazatricyclo[15.3.1.13,6]docosa-4,6(22)-diene-19,20-diol.
What is the SMILES notation for (1R,17R,18R,19S,20R)-14-(4-aminobutyl)-18-(naphthalen-1-ylmethoxy)-8,21-dioxa-3,4,5,14-tetrazatricyclo[15.3.1.13,6]docosa-4,6(22)-diene-19,20-diol?
The canonical SMILES for (1R,17R,18R,19S,20R)-14-(4-aminobutyl)-18-(naphthalen-1-ylmethoxy)-8,21-dioxa-3,4,5,14-tetrazatricyclo[15.3.1.13,6]docosa-4,6(22)-diene-19,20-diol is NCCCCN1CCCCCOCc2cn(nn2)C[C@H]2O[C@H](CC1)[C@H](OCc1cccc3ccccc13)[C@@H](O)[C@H]2O.
What is the InChIKey of (1R,17R,18R,19S,20R)-14-(4-aminobutyl)-18-(naphthalen-1-ylmethoxy)-8,21-dioxa-3,4,5,14-tetrazatricyclo[15.3.1.13,6]docosa-4,6(22)-diene-19,20-diol?
The InChIKey is YFWGJHUYEFTBBE-YOGXEWEVSA-N. The full InChI is InChI=1S/C31H45N5O5/c32-14-4-6-16-35-15-5-1-7-18-39-22-25-19-36(34-33-25)20-28-29(37)30(38)31(27(41-28)13-17-35)40-21-24-11-8-10-23-9-2-3-12-26(23)24/h2-3,8-12,19,27-31,37-38H,1,4-7,13-18,20-22,32H2/t27-,28-,29+,30+,31+/m1/s1.
What are the key properties of (1R,17R,18R,19S,20R)-14-(4-aminobutyl)-18-(naphthalen-1-ylmethoxy)-8,21-dioxa-3,4,5,14-tetrazatricyclo[15.3.1.13,6]docosa-4,6(22)-diene-19,20-diol?
(1R,17R,18R,19S,20R)-14-(4-aminobutyl)-18-(naphthalen-1-ylmethoxy)-8,21-dioxa-3,4,5,14-tetrazatricyclo[15.3.1.13,6]docosa-4,6(22)-diene-19,20-diol has a molecular weight of 567.73 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17R,18R,19S,20R)-14-(4-aminobutyl)-18-(naphthalen-1-ylmethoxy)-8,21-dioxa-3,4,5,14-tetrazatricyclo[15.3.1.13,6]docosa-4,6(22)-diene-19,20-diol is sourced from PubChem (CID 155526663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).